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

• ChemBase编号: 466779
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2cnccc2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C17H16N6O2S/c1-18-17-21-13(9-26-17)16(25)23-6-4-11-12(8-23)20-14(22-15(11)24)10-3-2-5-19-7-10/h2-3,5,7,9H,4,6,8H2,1H3,(H,18,21)(H,20,22,24)
• InChIKey: PNVFKVGGOWDOSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.194228
• LogD (pH = 7.4): 0.18541268
• Log P: 0.19608496
• 摩尔折射率: 99.0236 cm^3
• 极化性: 35.830166 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.72
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3