4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 698181
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCn2ccc3c2cccc3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H17N5O2S/c1-12-22-15(11-27-12)17-21-10-14(19(26)23-17)18(25)20-7-9-24-8-6-13-4-2-3-5-16(13)24/h2-6,8,10-11H,7,9H2,1H3,(H,20,25)(H,21,23,26)
• InChIKey: VOTKACYPMQSBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(indol-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.592704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7370481
• LogD (pH = 7.4): 3.7367811
• Log P: 3.7370515
• 摩尔折射率: 113.7522 cm^3
• 极化性: 40.294193 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.66
• LOG S: -4.24
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5