N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 842741
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(Cc2onc(c2)C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1onc(c1)C)C)Cc1nccn1C
• InChI: InChI=1S/C19H24N6O2/c1-5-25(13-18-20-8-9-23(18)3)19(26)15-6-7-17(21-11-15)24(4)12-16-10-14(2)22-27-16/h6-11H,5,12-13H2,1-4H3
• InChIKey: KVGZUOTXJDXIFX-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-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{methyl[(3-methyl-5-isoxazolyl)methyl]amino}nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52661324
• LogD (pH = 7.4): 1.137324
• Log P: 1.1561105
• 摩尔折射率: 104.5783 cm^3
• 极化性: 38.146194 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -3.76
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6