1-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)cyclopentan-1-ol

• ChemBase编号: 759503
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCC1(O)CCCC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCC1(O)CCCC1)C
• InChI: InChI=1S/C18H27N5O/c1-3-12-23-13-15(14(2)22-23)16-6-10-19-17(21-16)20-11-9-18(24)7-4-5-8-18/h6,10,13,24H,3-5,7-9,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: OSUVXDATJDKCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)cyclopentan-1-ol
• IUPAC传统名: 1-(2-{[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)cyclopentan-1-ol
• 别名: 1-(2-{[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.684954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3188028
• LogD (pH = 7.4): 2.321233
• Log P: 2.3212643
• 摩尔折射率: 107.8543 cm^3
• 极化性: 37.431526 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.17
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 10