N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 671505
• 分子式: C23H29N3OS
• 平均质量: 395.56086
• 单一同位素质量: 395.20313356
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)c1cnc(CCN2CCCC2)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1ccc(nc1)CCN1CCCC1)C1CC1
• InChI: InChI=1S/C23H29N3OS/c1-28-22-10-4-18(5-11-22)17-26(21-8-9-21)23(27)19-6-7-20(24-16-19)12-15-25-13-2-3-14-25/h4-7,10-11,16,21H,2-3,8-9,12-15,17H2,1H3
• InChIKey: JIDIVRQYKQSPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-6-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-6-(2-pyrrolidin-1-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40084133
• LogD (pH = 7.4): 2.0459704
• Log P: 3.5374994
• 摩尔折射率: 117.6165 cm^3
• 极化性: 45.15403 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8