N-(4,5-dimethyl-3-{4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}thiophen-2-yl)-2-methylpropanamide

• ChemBase编号: 731404
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(C(C)C)Nc1sc(c(c1C(=O)N1CCc2c(C1)nc[nH]c2=O)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-9(2)15(23)21-17-14(10(3)11(4)26-17)18(25)22-6-5-12-13(7-22)19-8-20-16(12)24/h8-9H,5-7H2,1-4H3,(H,21,23)(H,19,20,24)
• InChIKey: NHRCWCQPJWXSES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.327833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5461023
• LogD (pH = 7.4): 2.5416205
• Log P: 2.5461657
• 摩尔折射率: 101.9436 cm^3
• 极化性: 37.131275 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: 2.04
• LOG S: -3.67
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3