3-(1-methylpiperidin-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 607178
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(scc1CNC(=O)CCC1N(C)CCCC1)c1ncccn1
• Canonical SMILES: O=C(NCc1csc(n1)c1ncccn1)CCC1CCCCN1C
• InChI: InChI=1S/C17H23N5OS/c1-22-10-3-2-5-14(22)6-7-15(23)20-11-13-12-24-17(21-13)16-18-8-4-9-19-16/h4,8-9,12,14H,2-3,5-7,10-11H2,1H3,(H,20,23)
• InChIKey: JROKBCGBFFKICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.084519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7345961
• LogD (pH = 7.4): -0.35872534
• Log P: 1.7566743
• 摩尔折射率: 115.3978 cm^3
• 极化性: 36.38052 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.52
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6