6-[methyl(1,3-thiazol-2-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 662233
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2nccs2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1nccs1)C
• InChI: InChI=1S/C19H27N5OS/c1-23-11-4-3-5-16(23)8-9-21-19(25)15-6-7-17(22-13-15)24(2)14-18-20-10-12-26-18/h6-7,10,12-13,16H,3-5,8-9,11,14H2,1-2H3,(H,21,25)
• InChIKey: PKOAIFOLVWCJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(1,3-thiazol-2-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[methyl(1,3-thiazol-2-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[methyl(1,3-thiazol-2-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.608245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3836145
• LogD (pH = 7.4): 0.18149099
• Log P: 1.977561
• 摩尔折射率: 106.463 cm^3
• 极化性: 39.992996 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7