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

• ChemBase编号: 533411
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c2c(n[nH]1)CCC2)CN(c1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C18H20N6/c1-12-9-17(21-18(20-12)13-5-4-8-19-10-13)24(2)11-16-14-6-3-7-15(14)22-23-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,22,23)
• InChIKey: BTJQZKFXTLQBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.662837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.528467
• LogD (pH = 7.4): 2.9715328
• Log P: 2.981481
• 摩尔折射率: 105.945 cm^3
• 极化性: 35.537773 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.45
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4