5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 845052
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(C(=O)NCCC2N(CCC2)C)cc(c(nc1)C)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C15H23N3O/c1-11-9-13(10-17-12(11)2)15(19)16-7-6-14-5-4-8-18(14)3/h9-10,14H,4-8H2,1-3H3,(H,16,19)
• InChIKey: WQVITJBOCUHSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.235387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3772435
• LogD (pH = 7.4): -0.88345796
• Log P: 1.0188501
• 摩尔折射率: 77.6046 cm^3
• 极化性: 29.480007 Å^3
• 极化表面积: 45.23 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: 1.71
• LOG S: -2.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4