N-{1-[7-(1-cyclobutylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide

• ChemBase ID: 595093
• Molecular Formular: C21H38N6O
• Molecular Mass: 390.56602
• Monoisotopic Mass: 390.31070987
• SMILES: c1(n2c(nn1)CCN(C(C1CCC1)C)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(C1CCC1)C)NC(=O)CN(C)C)C
• InChI: InChI=1S/C21H38N6O/c1-15(2)13-18(22-20(28)14-25(4)5)21-24-23-19-9-10-26(11-12-27(19)21)16(3)17-7-6-8-17/h15-18H,6-14H2,1-5H3,(H,22,28)
• InChIKey: UPVXTPSGTUKWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(1-cyclobutylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-{1-[7-(1-cyclobutylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• Synonyms: N~1~-{1-[7-(1-cyclobutylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025982
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5275333
• LogD (pH = 7.4): -0.2259577
• Log P: 1.5719266
• Molar Refractivity: 114.5283 cm^3
• Polarizability: 43.89589 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -2.02
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6