5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-ethylpyrimidin-2-amine

• ChemBase ID: 698091
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n12c(nnc1CCN(C(=O)c1cnc(nc1)NCC)CC2)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCn2c(CC1)nnc2Cc1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-2-21-20-22-13-16(14-23-20)19(28)26-9-8-17-24-25-18(27(17)11-10-26)12-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H,21,22,23)
• InChIKey: WQQYSCLNYKWMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-N-ethylpyrimidin-2-amine
• Synonyms: 5-[(3-benzyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-N-ethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320609
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8209832
• LogD (pH = 7.4): 0.8213812
• Log P: 0.8213863
• Molar Refractivity: 110.3828 cm^3
• Polarizability: 39.732586 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -3.23
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5