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

• ChemBase编号: 338980
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(c(ccc1)C)O)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cccc(c1O)C)c1ccncc1)C
• InChI: InChI=1S/C22H23N5O2/c1-14-5-4-6-17(19(14)28)22(29)27-12-9-16-18(13-27)24-20(25-21(16)26(2)3)15-7-10-23-11-8-15/h4-8,10-11,28H,9,12-13H2,1-3H3
• InChIKey: OWQYCWHSWRANCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.546717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0009727
• LogD (pH = 7.4): 3.9989648
• Log P: 4.029116
• 摩尔折射率: 124.0125 cm^3
• 极化性: 42.323734 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: 1.73
• LOG S: -2.94
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3