1-amino-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)cyclopropane-1-carboxamide

• ChemBase ID: 692513
• Molecular Formular: C14H24N6O
• Molecular Mass: 292.37996
• Monoisotopic Mass: 292.20115942
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1(CC1)N)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C1(N)CC1)C
• InChI: InChI=1S/C14H24N6O/c1-9(2)11(17-13(21)14(15)4-5-14)12-19-18-10-3-6-16-7-8-20(10)12/h9,11,16H,3-8,15H2,1-2H3,(H,17,21)
• InChIKey: UXTJNFBJQVUDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670582
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.555041
• LogD (pH = 7.4): -3.4112315
• Log P: -0.94137394
• Molar Refractivity: 80.7755 cm^3
• Polarizability: 31.024353 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.49
• LOG S: -1.37
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 4