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

• ChemBase编号: 608995
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N[C@H](c2ccccc2)CCO)ncc1
• Canonical SMILES: OCC[C@@H](c1ccccc1)Nc1nccc(n1)c1cn(nc1C)CCC
• InChI: InChI=1S/C20H25N5O/c1-3-12-25-14-17(15(2)24-25)19-9-11-21-20(23-19)22-18(10-13-26)16-7-5-4-6-8-16/h4-9,11,14,18,26H,3,10,12-13H2,1-2H3,(H,21,22,23)/t18-/m0/s1
• InChIKey: PLFDPJHLEQAQCP-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8249257
• LogD (pH = 7.4): 2.827007
• Log P: 2.8270338
• 摩尔折射率: 115.8343 cm^3
• 极化性: 40.39763 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 11