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

• ChemBase编号: 511467
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-10-14(11(2)25)8-15(18(26)20-10)19(27)24-7-6-13-16(9-24)21-12(3)22-17(13)23(4)5/h8H,6-7,9H2,1-5H3,(H,20,26)
• InChIKey: RYEUKPLHEZPMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.81
• LOG S: -2.51
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 104.5354 cm^3
• 极化性: 37.810593 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.188838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54939216
• LogD (pH = 7.4): 0.7402841
• Log P: 0.7440122