N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}pyridine-3-carboxamide

• ChemBase编号: 828467
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N[C@@H]2C[C@H](N(C2)C)CO)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C18H25N5O2S/c1-3-13-11-26-17(22-13)8-20-18(25)12-4-5-16(19-7-12)21-14-6-15(10-24)23(2)9-14/h4-5,7,11,14-15,24H,3,6,8-10H2,1-2H3,(H,19,21)(H,20,25)/t14-,15+/m1/s1
• InChIKey: JTYGDHDFMDOGLX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.259812
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.153379
• LogD (pH = 7.4): -0.37190643
• Log P: 0.5219752
• 摩尔折射率: 103.2981 cm^3
• 极化性: 38.718918 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 2.51
• LOG S: -4.08
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 7