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

• ChemBase编号: 649106
• 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)c1c(ccc(c1)C)O)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)O
• InChI: InChI=1S/C22H23N5O2/c1-14-6-7-19(28)17(11-14)22(29)27-10-8-16-18(13-27)24-20(25-21(16)26(2)3)15-5-4-9-23-12-15/h4-7,9,11-12,28H,8,10,13H2,1-3H3
• InChIKey: AXEYDJUDORKXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.525944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0066195
• LogD (pH = 7.4): 3.9976325
• Log P: 4.029116
• 摩尔折射率: 124.0125 cm^3
• 极化性: 42.324 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: 1.92
• LOG S: -3.1
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3