N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 381048
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H19N5O2/c1-7-12(8(2)17-14(21)16-7)13(20)15-6-11-9-4-3-5-10(9)18-19-11/h7H,3-6H2,1-2H3,(H,15,20)(H,18,19)(H2,16,17,21)
• InChIKey: DUOJIFNAHMWFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 4
• Log P: 0.79
• LOG S: -1.99

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.706875
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.56486946
• LogD (pH = 7.4): -0.5647598
• Log P: -0.5647565
• 摩尔折射率: 79.4616 cm^3
• 极化性: 29.144615 Å^3
• 极化表面积: 98.91 Å^2