N-(2-methyl-1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 678115
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(NC(=O)c1sccc1)(C)C)CC2
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H20N4O3S/c1-10-18-12-9-21(7-6-11(12)14(22)19-10)16(24)17(2,3)20-15(23)13-5-4-8-25-13/h4-5,8H,6-7,9H2,1-3H3,(H,20,23)(H,18,19,22)
• InChIKey: WGQDVBNAXWSYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-methyl-1-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• 别名: N-[1,1-dimethyl-2-(2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl)-2-oxoethyl]thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.22216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16696407
• LogD (pH = 7.4): 0.16129325
• Log P: 0.16703998
• 摩尔折射率: 94.9071 cm^3
• 极化性: 35.467415 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: 1.06
• LOG S: -2.73
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3