N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 658010
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C20H26N6O2/c1-12-16(17(23-19(28)22-12)13-7-6-8-21-10-13)18(27)26(5)11-14-9-15(25-24-14)20(2,3)4/h6-10,17H,11H2,1-5H3,(H,24,25)(H2,22,23,28)
• InChIKey: CICHDGCXBHBVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,4-dimethyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.500043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.74211067
• LogD (pH = 7.4): 0.8056772
• Log P: 0.8065689
• 摩尔折射率: 107.8463 cm^3
• 极化性: 40.442196 Å^3
• 极化表面积: 103.01 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: 3
• Log P: 1.22
• LOG S: -1.73
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5