N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(quinolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 428013
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(c2c3c(nccc3)ccc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1cccc2c1cccn2)Cc1nccn1C
• InChI: InChI=1S/C22H21N5O/c1-3-27(15-21-24-12-13-26(21)2)22(28)16-9-10-20(25-14-16)17-6-4-8-19-18(17)7-5-11-23-19/h4-14H,3,15H2,1-2H3
• InChIKey: VTMVNQLNOOUJHB-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-(quinolin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(quinolin-5-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-quinolin-5-ylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9329042
• LogD (pH = 7.4): 2.4859986
• Log P: 2.5039496
• 摩尔折射率: 107.9981 cm^3
• 极化性: 43.573746 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5