N4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 654951
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nc2c(n1C)cccc2)CCNc1nc(nc2c1CCNCC2)N
• Canonical SMILES: Nc1nc(NCCc2nc3c(n2C)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23N7/c1-25-15-5-3-2-4-14(15)22-16(25)8-11-21-17-12-6-9-20-10-7-13(12)23-18(19)24-17/h2-5,20H,6-11H2,1H3,(H3,19,21,23,24)
• InChIKey: NLSUJJAWYQTVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.600481
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7965252
• LogD (pH = 7.4): -0.7656935
• Log P: 1.4281397
• 摩尔折射率: 101.057 cm^3
• 极化性: 38.0984 Å^3
• 极化表面积: 93.68 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: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -2.37
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 4