6-(dimethylamino)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 330176
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cnc(N(C)C)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(nc1)N(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H27N5O2/c1-13-16(14(2)22(5)20-13)12-23(9-10-25-6)18(24)15-7-8-17(19-11-15)21(3)4/h7-8,11H,9-10,12H2,1-6H3
• InChIKey: MKWGBIITYLMDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0902339
• LogD (pH = 7.4): 1.1909039
• Log P: 1.1923563
• 摩尔折射率: 111.8157 cm^3
• 极化性: 36.842728 Å^3
• 极化表面积: 63.49 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: 0.93
• LOG S: -2.51
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7