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

• ChemBase编号: 483932
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: Cc1sc(c(c1)C(=O)N1CCc2c(C1)nc[nH]c2=O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H22N4O3S/c1-10-7-12(15(26-10)21-17(25)18(2,3)4)16(24)22-6-5-11-13(8-22)19-9-20-14(11)23/h7,9H,5-6,8H2,1-4H3,(H,21,25)(H,19,20,23)
• InChIKey: IHTIILXLJFZOPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5886967
• LogD (pH = 7.4): 2.5841599
• Log P: 2.5887585
• 摩尔折射率: 101.4034 cm^3
• 极化性: 37.211697 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: 1.92
• LOG S: -3.57
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3