N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 366554
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)c(nc(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C(C)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N5O/c1-11(2)16-19-9-14(12(3)20-16)17(24)23(7)10-13-8-15(22-21-13)18(4,5)6/h8-9,11H,10H2,1-7H3,(H,21,22)
• InChIKey: JSJKBIUBSDRFNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0741343
• LogD (pH = 7.4): 3.0748017
• Log P: 3.0748103
• 摩尔折射率: 96.4828 cm^3
• 极化性: 35.95739 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5