2-cyclopropyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 826332
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n12c(nnc1CCCCC2)CNc1nc(nc2c1CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)c(NCc1nnc3n1CCCCC3)nc(n2)C1CC1
• InChI: InChI=1S/C19H27N7/c1-2-4-16-24-25-17(26(16)11-3-1)12-21-19-14-7-9-20-10-8-15(14)22-18(23-19)13-5-6-13/h13,20H,1-12H2,(H,21,22,23)
• InChIKey: BLDVLYAGFMQXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.358826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8406197
• LogD (pH = 7.4): -0.6433375
• Log P: 1.47845
• 摩尔折射率: 104.5333 cm^3
• 极化性: 38.09712 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.55
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4