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

• ChemBase编号: 666301
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(CC1N=NC2=C1CCC2)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(CC1N=NC2=C1CCC2)C
• InChI: InChI=1S/C15H21N5O2/c1-8-13(9(2)17-15(22)16-8)14(21)20(3)7-12-10-5-4-6-11(10)18-19-12/h8,12H,4-7H2,1-3H3,(H2,16,17,22)
• InChIKey: UJQVGANQPIRUGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.692002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63569164
• LogD (pH = 7.4): -0.63569266
• Log P: -0.6356906
• 摩尔折射率: 83.8644 cm^3
• 极化性: 30.984192 Å^3
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.19
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 3