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

• ChemBase编号: 408262
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1C(Nc1nc(N)nc2c1CCNCC2)C)OC
• InChI: InChI=1S/C18H25N5O2/c1-11(14-10-12(24-2)4-5-16(14)25-3)21-17-13-6-8-20-9-7-15(13)22-18(19)23-17/h4-5,10-11,20H,6-9H2,1-3H3,(H3,19,21,22,23)
• InChIKey: IFMZGEUMZYDQSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.566975
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9555109
• LogD (pH = 7.4): -0.46750087
• Log P: 1.7092588
• 摩尔折射率: 100.5686 cm^3
• 极化性: 37.13288 Å^3
• 极化表面积: 94.32 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: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -2.4
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 5