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

• ChemBase编号: 665533
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)c1c(cc(cc1)C)O)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C22H23N5O2/c1-14-7-8-16(19(28)12-14)22(29)27-11-9-15-18(13-27)24-20(25-21(15)26(2)3)17-6-4-5-10-23-17/h4-8,10,12,28H,9,11,13H2,1-3H3
• InChIKey: RDGAFTDXTXGKCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.273204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4141054
• LogD (pH = 7.4): 4.3618927
• Log P: 4.4162292
• 摩尔折射率: 123.6405 cm^3
• 极化性: 42.331177 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: 1.91
• LOG S: -3.09
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3