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

• ChemBase编号: 618118
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=C(NC(=O)NC1c1c(OC)cccc1)C)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1ccccc1C1NC(=O)NC(=C1C(=O)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H23N5O3/c1-11-17(19(26)21-10-15-12-7-5-8-14(12)24-25-15)18(23-20(27)22-11)13-6-3-4-9-16(13)28-2/h3-4,6,9,18H,5,7-8,10H2,1-2H3,(H,21,26)(H,24,25)(H2,22,23,27)
• InChIKey: HTQKSEHZETYNPO-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-(2-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-(2-methoxyphenyl)-6-methyl-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

JChem

• Acid pKa: 12.626894
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.6451245
• LogD (pH = 7.4): 0.6452337
• Log P: 0.6452374
• 摩尔折射率: 105.7888 cm^3
• 极化性: 39.38699 Å^3
• 极化表面积: 108.14 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: 4
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5