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

• ChemBase编号: 790296
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C19H19N5O2S/c1-12-16(27-11-21-12)2-3-17(25)24-9-6-14-15(10-24)22-18(23-19(14)26)13-4-7-20-8-5-13/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,22,23,26)
• InChIKey: LYAXOGKHUIGKEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3364895
• LogD (pH = 7.4): 0.33202785
• Log P: 0.34175014
• 摩尔折射率: 102.9105 cm^3
• 极化性: 38.452713 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.29
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4