N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 644034
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(nc2c1CCNC2)C)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C19H22N6O/c1-12-23-17-11-20-8-7-16(17)19(24-12)21-9-14-10-22-25-18(14)13-3-5-15(26-2)6-4-13/h3-6,10,20H,7-9,11H2,1-2H3,(H,22,25)(H,21,23,24)
• InChIKey: DFZAASPGLMEEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.525926
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.0064746104
• LogD (pH = 7.4): 1.7310274
• Log P: 2.3336976
• 摩尔折射率: 103.4168 cm^3
• 极化性: 39.387257 Å^3
• 极化表面积: 87.75 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: 1.37
• LOG S: -1.92
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 5