4,6-dimethyl-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 511607
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(nc(cc1C)C)c1cc(C(N2CCCC2)C)ccc1)C(=O)N
• Canonical SMILES: Cc1cc(C)c(c(n1)c1cccc(c1)C(N1CCCC1)C)C(=O)N
• InChI: InChI=1S/C20H25N3O/c1-13-11-14(2)22-19(18(13)20(21)24)17-8-6-7-16(12-17)15(3)23-9-4-5-10-23/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H2,21,24)
• InChIKey: JZQDNYWPLZECDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-[3-(1-pyrrolidin-1-ylethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.800652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44922483
• LogD (pH = 7.4): 0.9113594
• Log P: 3.0478501
• 摩尔折射率: 97.8789 cm^3
• 极化性: 38.631466 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.01
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4