N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 722387
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: C1(N(C)C)(CNC(=O)c2cc(ncc2)NC)CCSC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC1(CSCC1)N(C)C
• InChI: InChI=1S/C14H22N4OS/c1-15-12-8-11(4-6-16-12)13(19)17-9-14(18(2)3)5-7-20-10-14/h4,6,8H,5,7,9-10H2,1-3H3,(H,15,16)(H,17,19)
• InChIKey: XLJQJGWQJNEBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-2-(methylamino)pyridine-4-carboxamide
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.313568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6027753
• LogD (pH = 7.4): -0.78541994
• Log P: 0.47633168
• 摩尔折射率: 86.0339 cm^3
• 极化性: 31.996876 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.94
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5