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

• ChemBase编号: 762296
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(CC1)N(C)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCC(C1)N(C)C
• InChI: InChI=1S/C18H25N5OS/c1-4-14-12-25-17(21-14)10-20-18(24)13-5-6-16(19-9-13)23-8-7-15(11-23)22(2)3/h5-6,9,12,15H,4,7-8,10-11H2,1-3H3,(H,20,24)
• InChIKey: PYGNQYWYMWBKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.30481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4570665
• LogD (pH = 7.4): 0.10836003
• Log P: 1.7875758
• 摩尔折射率: 101.5704 cm^3
• 极化性: 38.072586 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.29
• LOG S: -4.46
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4