N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 626156
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1c(ncnc1)CCC)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C18H27N5O/c1-7-8-17-15(9-19-11-20-17)18(24)22(6)10-16-13(4)21-23(12(2)3)14(16)5/h9,11-12H,7-8,10H2,1-6H3
• InChIKey: ZEVHLDBHLLMIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-propylpyrimidine-5-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8790197
• LogD (pH = 7.4): 1.8808271
• Log P: 1.8808502
• 摩尔折射率: 107.8381 cm^3
• 极化性: 35.875828 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6