2-({[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 741751
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: [nH]1c(=O)c2c(nc1NCc1sc(nc1)c1c(OC)cccc1)CNCC2
• Canonical SMILES: COc1ccccc1c1ncc(s1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H19N5O2S/c1-25-15-5-3-2-4-13(15)17-20-8-11(26-17)9-21-18-22-14-10-19-7-6-12(14)16(24)23-18/h2-5,8,19H,6-7,9-10H2,1H3,(H2,21,22,23,24)
• InChIKey: KVAQYIZBAGORSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102702
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3568243
• LogD (pH = 7.4): 0.35805717
• Log P: 0.9639372
• 摩尔折射率: 110.5134 cm^3
• 极化性: 38.546932 Å^3
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5