2,6-dimethyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 414278
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc(nc(c1)C)C)C(C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H25N5O/c1-10(2)22(9-15-12(4)20-21(7)13(15)5)17(23)16-8-11(3)18-14(6)19-16/h8,10H,9H2,1-7H3
• InChIKey: QCOMUHAXZVGINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: N-isopropyl-2,6-dimethyl-N-[(trimethylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
• 别名: N-isopropyl-2,6-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5753373
• LogD (pH = 7.4): 1.5774819
• Log P: 1.5775093
• 摩尔折射率: 102.8626 cm^3
• 极化性: 33.965916 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.46
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4