1-(2-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 830329
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nccc(n1)N1CCC(C1)O)C
• InChI: InChI=1S/C17H26N6O/c1-4-8-23-13(3)15(12(2)21-23)10-19-17-18-7-5-16(20-17)22-9-6-14(24)11-22/h5,7,14,24H,4,6,8-11H2,1-3H3,(H,18,19,20)
• InChIKey: AUTFDMLLDNIEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.440235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30289146
• LogD (pH = 7.4): 1.3714234
• Log P: 1.5244958
• 摩尔折射率: 108.9929 cm^3
• 极化性: 35.2928 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.02
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6