N-{3-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl}acetamide

• ChemBase编号: 697598
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc(NC(=O)C)ccc1)CC2)N(C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H21N5O3/c1-11(24)19-13-6-4-5-12(9-13)17(26)23-8-7-14-15(10-23)20-18(22(2)3)21-16(14)25/h4-6,9H,7-8,10H2,1-3H3,(H,19,24)(H,20,21,25)
• InChIKey: JUULARDISBKKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl}acetamide
• 别名: N-(3-{[2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.006298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17478865
• LogD (pH = 7.4): -0.15108638
• Log P: -0.14117132
• 摩尔折射率: 99.7376 cm^3
• 极化性: 36.037357 Å^3
• 极化表面积: 94.11 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: -0.49
• LOG S: -2.68
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3