N4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 587322
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1c(nc2c(c1NCc1n(cnc1)CCOC)CCNC2)N(C)C
• Canonical SMILES: COCCn1cncc1CNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C16H25N7O/c1-22(2)16-20-14-10-17-5-4-13(14)15(21-16)19-9-12-8-18-11-23(12)6-7-24-3/h8,11,17H,4-7,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: RNXATJAXNZOWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.297077
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5163622
• LogD (pH = 7.4): -0.35122854
• Log P: 0.286215
• 摩尔折射率: 97.0247 cm^3
• 极化性: 35.13861 Å^3
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -1.95
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 7