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

• ChemBase编号: 705896
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: Nc1nc(NCCc2c[nH]c3c2cccc3C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N6/c1-12-3-2-4-14-13(11-23-17(12)14)5-10-22-18-15-6-8-21-9-7-16(15)24-19(20)25-18/h2-4,11,21,23H,5-10H2,1H3,(H3,20,22,24,25)
• InChIKey: PFGGKNXHSRHPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(7-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-(7-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(7-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: 17.23707
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1948042
• LogD (pH = 7.4): 0.328743
• Log P: 2.5088708
• 摩尔折射率: 104.1061 cm^3
• 极化性: 39.00443 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