N,2,6-trimethyl-N-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide

• ChemBase编号: 327564
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C14H21N3O/c1-10-7-12(8-11(2)15-10)14(18)17(4)13-5-6-16(3)9-13/h7-8,13H,5-6,9H2,1-4H3
• InChIKey: LSLAINSDYBAEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide
• 别名: N,2,6-trimethyl-N-(1-methylpyrrolidin-3-yl)isonicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.57
• 极化表面积: 36.44 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3767695
• LogD (pH = 7.4): -0.54887885
• Log P: 0.28315255
• 摩尔折射率: 72.5416 cm^3
• 极化性: 27.637955 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2