2-ethyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 377865
• 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)c1cnc(nc1)CC)C(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H25N5O/c1-7-16-18-8-14(9-19-16)17(23)22(11(2)3)10-15-12(4)20-21(6)13(15)5/h8-9,11H,7,10H2,1-6H3
• InChIKey: VNZBYSXHQAGREV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6365552
• LogD (pH = 7.4): 1.6386119
• Log P: 1.6386381
• 摩尔折射率: 103.27 cm^3
• 极化性: 34.038334 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5