6-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 576791
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: n1c(scc1C)CN(c1ncc(C(=O)NCCC2N(C)CCCC2)cc1)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C20H29N5OS/c1-15-14-27-19(23-15)13-25(3)18-8-7-16(12-22-18)20(26)21-10-9-17-6-4-5-11-24(17)2/h7-8,12,14,17H,4-6,9-11,13H2,1-3H3,(H,21,26)
• InChIKey: ZCWUKVBWWDVIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.608244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2521975
• LogD (pH = 7.4): 0.31286177
• Log P: 2.108931
• 摩尔折射率: 111.0545 cm^3
• 极化性: 41.748405 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: 3.24
• LOG S: -4.5
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7