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

• ChemBase编号: 408584
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H25N5O2/c1-24-13-4-3-12(16(11-13)25-2)5-10-21-17-14-6-8-20-9-7-15(14)22-18(19)23-17/h3-4,11,20H,5-10H2,1-2H3,(H3,19,21,22,23)
• InChIKey: LMLXCBCTEVJCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(2,4-dimethoxyphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[2-(2,4-dimethoxyphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[2-(2,4-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: 17.600618
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.1223273
• LogD (pH = 7.4): -0.5987827
• Log P: 1.581345
• 摩尔折射率: 100.9048 cm^3
• 极化性: 37.061386 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.05
• LOG S: -2.45
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6