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

• ChemBase编号: 819524
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C17H22N4O2S/c1-2-13-11-24-16(20-13)9-19-17(23)12-5-6-15(18-8-12)21-7-3-4-14(21)10-22/h5-6,8,11,14,22H,2-4,7,9-10H2,1H3,(H,19,23)/t14-/m0/s1
• InChIKey: ZHNOFTWXNIFCGD-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5168445
• LogD (pH = 7.4): 1.5950904
• Log P: 1.596192
• 摩尔折射率: 94.4882 cm^3
• 极化性: 35.3554 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.96
• LOG S: -4.95
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5