N,2,7-trimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 374230
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN1CCc2c(CC1)c(nc(n2)C)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H28N6/c1-13-20-16-9-11-24(2)10-8-15(16)19(21-13)25(3)12-18-14-6-4-5-7-17(14)22-23-18/h4-12H2,1-3H3,(H,22,23)
• InChIKey: NDVVXJMBGPOIMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36394587
• LogD (pH = 7.4): 2.1953113
• Log P: 2.9886982
• 摩尔折射率: 103.4098 cm^3
• 极化性: 37.849422 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.71
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3