N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 511902
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: N1(c2ncc(C(=O)N(Cc3n(ccn3)C)CC)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC1c1ccccn1)Cc1nccn1C
• InChI: InChI=1S/C22H26N6O/c1-3-27(16-21-24-12-14-26(21)2)22(29)17-9-10-20(25-15-17)28-13-6-8-19(28)18-7-4-5-11-23-18/h4-5,7,9-12,14-15,19H,3,6,8,13,16H2,1-2H3
• InChIKey: MMCHJRVBESKNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[2-(2-pyridinyl)-1-pyrrolidinyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5881488
• LogD (pH = 7.4): 2.2029288
• Log P: 2.2217472
• 摩尔折射率: 113.2745 cm^3
• 极化性: 42.424667 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.18
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5