N-methyl-4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 626462
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(c2c(C)cccc2)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C18H21N3O/c1-13-6-3-4-7-15(13)16-8-5-11-21(16)18(22)14-9-10-20-17(12-14)19-2/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3,(H,19,20)
• InChIKey: LHXXVLSIBAYHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7379475
• LogD (pH = 7.4): 2.8230512
• Log P: 2.8242605
• 摩尔折射率: 90.1452 cm^3
• 极化性: 33.23808 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3