2-(dimethylamino)-N-[(2-methylphenyl)methyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 625340
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)NCc1c(C)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)NCc1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-12-6-4-5-7-13(12)10-19-18(25)23-9-8-14-15(11-23)20-17(22(2)3)21-16(14)24/h4-7H,8-11H2,1-3H3,(H,19,25)(H,20,21,24)
• InChIKey: MGIFVXAJTJEATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2-methylphenyl)methyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2-methylphenyl)methyl]-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: 2-(dimethylamino)-N-(2-methylbenzyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.006285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8617121
• LogD (pH = 7.4): 0.88505936
• Log P: 0.8949689
• 摩尔折射率: 97.4313 cm^3
• 极化性: 36.07942 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.03
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3