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

• ChemBase编号: 416854
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(nc(nc2c1CCNCC2)CC1CC1)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1nc2c([nH]1)cccc2)CC1CC1
• InChI: InChI=1S/C20H24N6/c1-2-4-17-16(3-1)24-19(25-17)12-22-20-14-7-9-21-10-8-15(14)23-18(26-20)11-13-5-6-13/h1-4,13,21H,5-12H2,(H,24,25)(H,22,23,26)
• InChIKey: WFHIFQYLKIBOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.481484
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.691322
• LogD (pH = 7.4): 0.64229167
• Log P: 2.648775
• 摩尔折射率: 103.4132 cm^3
• 极化性: 40.00525 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.3
• LOG S: -2.7
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5