N-ethyl-6-[methyl(2-methylprop-2-en-1-yl)amino]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 846207
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N(CC(=C)C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(CC(=C)C)C)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O/c1-6-23(13-17-19-9-10-21(17)4)18(24)15-7-8-16(20-11-15)22(5)12-14(2)3/h7-11H,2,6,12-13H2,1,3-5H3
• InChIKey: OIOSVDURGQIXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[methyl(2-methylprop-2-en-1-yl)amino]-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[methyl(2-methylprop-2-en-1-yl)amino]-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[methyl(2-methyl-2-propen-1-yl)amino]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3565388
• LogD (pH = 7.4): 1.971479
• Log P: 1.9903319
• 摩尔折射率: 97.4994 cm^3
• 极化性: 36.059254 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6