N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[(3-methylphenyl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 353110
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NCc2cc(ccc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCc1cccc(c1)C)Cc1nccn1C
• InChI: InChI=1S/C21H25N5O/c1-4-26(15-20-22-10-11-25(20)3)21(27)18-8-9-19(24-14-18)23-13-17-7-5-6-16(2)12-17/h5-12,14H,4,13,15H2,1-3H3,(H,23,24)
• InChIKey: CYYROTCSEDIXKC-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-{[(3-methylphenyl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-{[(3-methylphenyl)methyl]amino}pyridine-3-carboxamide
• 别名: N-ethyl-6-[(3-methylbenzyl)amino]-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.069754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9532499
• LogD (pH = 7.4): 2.5989923
• Log P: 2.6183496
• 摩尔折射率: 109.4737 cm^3
• 极化性: 40.29079 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6