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

• ChemBase编号: 496717
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(nc2c(c1NCc1cn(nc1)c1cc(OC)ccc1)CCNC2)N(C)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C20H25N7O/c1-26(2)20-24-18-12-21-8-7-17(18)19(25-20)22-10-14-11-23-27(13-14)15-5-4-6-16(9-15)28-3/h4-6,9,11,13,21H,7-8,10,12H2,1-3H3,(H,22,24,25)
• InChIKey: DLBISFPQIVYNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-{[1-(3-methoxyphenyl)-1H-pyrazol-4-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: 19.130411
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.094847605
• LogD (pH = 7.4): 1.6298298
• Log P: 2.2361305
• 摩尔折射率: 113.0771 cm^3
• 极化性: 41.76429 Å^3
• 极化表面积: 80.13 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: 2
• Log P: 2.18
• LOG S: -2.82
• 极化表面积: 80.13 Å^2
• 可自由旋转的化学键: 6