7-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 341038
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccncc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C17H15N5O2S/c1-10-19-14(9-25-10)17(24)22-7-4-12-13(8-22)20-15(21-16(12)23)11-2-5-18-6-3-11/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21,23)
• InChIKey: DDBOOUFXTNHOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1571918
• LogD (pH = 7.4): 0.15240334
• Log P: 0.16212155
• 摩尔折射率: 93.7972 cm^3
• 极化性: 34.597992 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.9
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2