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

• ChemBase编号: 721193
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1[nH]c2c(c1CNC(=O)c1nc(nc(c1)OC)OC)CCC2
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H17N5O3/c1-21-12-6-10(16-14(17-12)22-2)13(20)15-7-11-8-4-3-5-9(8)18-19-11/h6H,3-5,7H2,1-2H3,(H,15,20)(H,18,19)
• InChIKey: YKYKGNKTGOQHED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3495988
• LogD (pH = 7.4): 1.3497092
• Log P: 1.3497114
• 摩尔折射率: 80.2018 cm^3
• 极化性: 29.41108 Å^3
• 极化表面积: 102.02 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: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.01
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 5