2,7-dimethyl-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: 646237
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n12c(nnc1CCCCC2)CNc1c2c(nc(n1)C)CCN(CC2)C
• Canonical SMILES: CN1CCc2c(CC1)c(NCc1nnc3n1CCCCC3)nc(n2)C
• InChI: InChI=1S/C18H27N7/c1-13-20-15-8-11-24(2)10-7-14(15)18(21-13)19-12-17-23-22-16-6-4-3-5-9-25(16)17/h3-12H2,1-2H3,(H,19,20,21)
• InChIKey: BLYQQTBUDFADPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-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: 2,7-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2,7-dimethyl-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: 17.421942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5281595
• LogD (pH = 7.4): 0.31337115
• Log P: 1.1712086
• 摩尔折射率: 102.4288 cm^3
• 极化性: 36.98345 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.35
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3