N2-(2-methoxyethyl)-N4-methyl-N4-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 515451
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N(CCc1ncccc1)C
• Canonical SMILES: COCCNc1nc(N(CCc2ccccn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H28N6O/c1-25(13-8-15-5-3-4-9-21-15)18-16-6-10-20-11-7-17(16)23-19(24-18)22-12-14-26-2/h3-5,9,20H,6-8,10-14H2,1-2H3,(H,22,23,24)
• InChIKey: XBNHVEAWYRRPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-methyl-N4-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-methyl-N4-[2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-methyl-N~4~-(2-pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.523835
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1663296
• LogD (pH = 7.4): -0.5712654
• Log P: 1.5988327
• 摩尔折射率: 106.0154 cm^3
• 极化性: 39.181217 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: 0.06
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 8