3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 687081
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C19H22N4O3/c1-10-7-11(2)20-18(25)16(10)19(26)23-6-5-13-14(9-23)21-15(22-17(13)24)8-12-3-4-12/h7,12H,3-6,8-9H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: IZJSCNBNVCCMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 2-(cyclopropylmethyl)-7-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.181572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2550676
• LogD (pH = 7.4): -0.26128656
• Log P: -0.25498033
• 摩尔折射率: 98.8873 cm^3
• 极化性: 36.47428 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 0.58
• LOG S: -2.28
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3