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

• ChemBase编号: 377254
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C17H23N5OS/c1-2-14-12-24-16(21-14)11-20-17(23)13-4-5-15(19-10-13)22-8-3-6-18-7-9-22/h4-5,10,12,18H,2-3,6-9,11H2,1H3,(H,20,23)
• InChIKey: QQZPTGNHYYILDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.839484
• LogD (pH = 7.4): -0.79661274
• Log P: 1.3447609
• 摩尔折射率: 96.6055 cm^3
• 极化性: 36.235897 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.64
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5