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

• ChemBase编号: 398272
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H25N5O2/c1-11(2)15-7-6-14(18(25)22-15)19(26)24-9-8-13-16(10-24)20-12(3)21-17(13)23(4)5/h6-7,11H,8-10H2,1-5H3,(H,22,25)
• InChIKey: PDLWSUKEMGMUNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5809778
• LogD (pH = 7.4): 1.7722011
• Log P: 1.7754848
• 摩尔折射率: 103.9807 cm^3
• 极化性: 37.70707 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: 0.53
• LOG S: -2.24
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3