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

• ChemBase编号: 576318
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H18N6O/c1-24(11-16-14-5-2-6-15(14)22-23-16)18(25)13-9-20-17(21-10-13)12-4-3-7-19-8-12/h3-4,7-10H,2,5-6,11H2,1H3,(H,22,23)
• InChIKey: YNXCRINSMHSVHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2759134
• LogD (pH = 7.4): 1.2842323
• Log P: 1.2843395
• 摩尔折射率: 105.5388 cm^3
• 极化性: 35.48322 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.02
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4