4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-methylphenol

• ChemBase编号: 645246
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)c1cc(c(cc1)O)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc(c(c1)C)O)c1cccnc1)C
• InChI: InChI=1S/C22H23N5O2/c1-14-11-15(6-7-19(14)28)22(29)27-10-8-17-18(13-27)24-20(25-21(17)26(2)3)16-5-4-9-23-12-16/h4-7,9,11-12,28H,8,10,13H2,1-3H3
• InChIKey: PJMCNEWYQRTTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-methylphenol
• IUPAC传统名: 4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2-methylphenol
• 别名: 4-{[4-(dimethylamino)-2-(3-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.823802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3568213
• LogD (pH = 7.4): 3.3628314
• Log P: 3.3791158
• 摩尔折射率: 124.0125 cm^3
• 极化性: 42.322823 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.78
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3