N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 497100
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: C(=O)(NCC(Cc1sccc1)CO)c1cc(ncc1)NC
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C15H19N3O2S/c1-16-14-8-12(4-5-17-14)15(20)18-9-11(10-19)7-13-3-2-6-21-13/h2-6,8,11,19H,7,9-10H2,1H3,(H,16,17)(H,18,20)
• InChIKey: VJCNNGFMNJEYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.300055
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1401966
• LogD (pH = 7.4): 1.2361773
• Log P: 1.2375607
• 摩尔折射率: 85.6975 cm^3
• 极化性: 31.501677 Å^3
• 极化表面积: 74.25 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: 3
• 质子供体: 3
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7