3-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 465668
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccccc3)N(C)C)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1ccc([nH]c1=O)C)c1ccccc1)C
• InChI: InChI=1S/C22H23N5O2/c1-14-9-10-17(21(28)23-14)22(29)27-12-11-16-18(13-27)24-19(25-20(16)26(2)3)15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,23,28)
• InChIKey: XRDQHBOJDNYADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7101893
• LogD (pH = 7.4): 2.7440858
• Log P: 2.7447147
• 摩尔折射率: 125.7718 cm^3
• 极化性: 42.517677 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.07
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3