N-(2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 762381
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H21N5O2S/c23-16(13-4-3-5-18-10-13)19-6-7-20-17(24)14-11-21-15(25-14)12-22-8-1-2-9-22/h3-5,10-11H,1-2,6-9,12H2,(H,19,23)(H,20,24)
• InChIKey: YAPFTZZIWREXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.436514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1463784
• LogD (pH = 7.4): -0.13638903
• Log P: -0.08248013
• 摩尔折射率: 96.3435 cm^3
• 极化性: 36.232037 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.27
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7