2-(dimethylamino)-N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 745350
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(nc(nc1)N(C)C)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1C)N(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H24N6O2/c1-12-14(9-17-16(19-12)20(2)3)15(23)22(6-7-24-5)11-13-8-18-21(4)10-13/h8-10H,6-7,11H2,1-5H3
• InChIKey: RNOGIUMCAKMYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methoxyethyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.37023997
• LogD (pH = 7.4): 0.37127241
• Log P: 0.3712856
• 摩尔折射率: 105.1197 cm^3
• 极化性: 34.224117 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.97
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7