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

• ChemBase编号: 432304
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H20N6/c1-24(12-17-14-5-4-7-15(14)22-23-17)11-13-9-20-18(21-10-13)16-6-2-3-8-19-16/h2-3,6,8-10H,4-5,7,11-12H2,1H3,(H,22,23)
• InChIKey: AYQKZSHBRKOLBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5893048
• LogD (pH = 7.4): 2.3289533
• Log P: 2.354587
• 摩尔折射率: 104.8377 cm^3
• 极化性: 36.01702 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.31
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5