N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 718614
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C19H27N5OS/c1-4-15-13-26-18(22-15)11-21-19(25)14-6-7-17(20-10-14)24-9-8-23(3)16(5-2)12-24/h6-7,10,13,16H,4-5,8-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: LPNSRIYGIUQGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxamide
• 别名: 6-(3-ethyl-4-methyl-1-piperazinyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.302477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1461046
• LogD (pH = 7.4): 1.9138659
• Log P: 2.6069465
• 摩尔折射率: 105.9776 cm^3
• 极化性: 39.910076 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.71
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4