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

• ChemBase编号: 403710
• 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)CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C17H22N4O2S/c1-2-14-11-24-16(20-14)8-19-17(23)13-3-4-15(18-7-13)21-6-5-12(9-21)10-22/h3-4,7,11-12,22H,2,5-6,8-10H2,1H3,(H,19,23)
• InChIKey: UTWMEUKMHUEMHF-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-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[3-(hydroxymethyl)pyrrolidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.275524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1077148
• LogD (pH = 7.4): 1.1951324
• Log P: 1.1963779
• 摩尔折射率: 94.8272 cm^3
• 极化性: 35.355568 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: 1.77
• LOG S: -3.24
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6