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

• ChemBase编号: 462405
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: n1[nH]c2c(c1CNc1nc(c(cn1)c1ccncc1)c1ccc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H22N6/c1-15-5-7-17(8-6-15)22-19(16-9-11-24-12-10-16)13-25-23(27-22)26-14-21-18-3-2-4-20(18)28-29-21/h5-13H,2-4,14H2,1H3,(H,28,29)(H,25,26,27)
• InChIKey: YZNNNUACIAOGQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.960669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0098605
• LogD (pH = 7.4): 4.058594
• Log P: 4.059258
• 摩尔折射率: 116.3373 cm^3
• 极化性: 45.392357 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.66
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5