N-cyclopentyl-6-(dimethylamino)-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 421604
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)c1cnc(N(C)C)cc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc(nc1)N(C)C)C1CCCC1
• InChI: InChI=1S/C19H25N3OS/c1-14-8-10-17(24-14)13-22(16-6-4-5-7-16)19(23)15-9-11-18(20-12-15)21(2)3/h8-12,16H,4-7,13H2,1-3H3
• InChIKey: SIJPYMDEAPOXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-(dimethylamino)-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-6-(dimethylamino)-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-cyclopentyl-6-(dimethylamino)-N-[(5-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.84

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2941313
• LogD (pH = 7.4): 4.3925614
• Log P: 4.3939843
• 摩尔折射率: 100.487 cm^3
• 极化性: 37.41045 Å^3
• 极化表面积: 36.44 Å^2