4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrimidin-2-amine

• ChemBase编号: 324837
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCC1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5/c1-16-18(14-26(2)25-16)19-10-13-22-20(24-19)23-15-21(11-6-7-12-21)17-8-4-3-5-9-17/h3-5,8-10,13-14H,6-7,11-12,15H2,1-2H3,(H,22,23,24)
• InChIKey: SNZZKIHVXNTYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.258495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9726698
• LogD (pH = 7.4): 3.9750938
• Log P: 3.9751248
• 摩尔折射率: 116.7583 cm^3
• 极化性: 40.83654 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.61
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5