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

• ChemBase编号: 854756
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1c([nH]c2c1cccc2)C
• Canonical SMILES: Nc1nc(NCCc2c(C)[nH]c3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N6/c1-12-13(14-4-2-3-5-16(14)23-12)7-11-22-18-15-6-9-21-10-8-17(15)24-19(20)25-18/h2-5,21,23H,6-11H2,1H3,(H3,20,22,24,25)
• InChIKey: UIBPBHBNFDIACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-(2-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(2-methyl-1H-indol-3-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: 17.109459
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.5086632
• LogD (pH = 7.4): 0.014883013
• Log P: 2.195011
• 摩尔折射率: 104.2146 cm^3
• 极化性: 39.00212 Å^3
• 极化表面积: 91.65 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: 3
• 质子供体: 4
• Log P: 2.72
• LOG S: -2.97
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4