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

• ChemBase编号: 648887
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H20N6O2/c1-10-15(16(22-18(26)21-10)11-4-3-7-19-8-11)17(25)20-9-14-12-5-2-6-13(12)23-24-14/h3-4,7-8,16H,2,5-6,9H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26)
• InChIKey: HYJVRVJDNVPMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-methyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-2-oxo-4-pyridin-3-yl-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: 111.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 4
• Log P: 0.68
• LOG S: -1.05

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.580754
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.47877228
• LogD (pH = 7.4): -0.41564935
• Log P: -0.41476375
• 摩尔折射率: 97.1687 cm^3
• 极化性: 35.976673 Å^3
• 极化表面积: 111.8 Å^2