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

• ChemBase编号: 634980
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C17H25N5O/c1-3-10-22-11-15(12(2)21-22)16-8-9-18-17(20-16)19-13-4-6-14(23)7-5-13/h8-9,11,13-14,23H,3-7,10H2,1-2H3,(H,18,19,20)/t13-,14-
• InChIKey: JIYCHYFMTLQSFY-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.875083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0831835
• LogD (pH = 7.4): 2.0854588
• Log P: 2.0854878
• 摩尔折射率: 103.0775 cm^3
• 极化性: 35.588448 Å^3
• 极化表面积: 75.86 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: 1.89
• LOG S: -3.11
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 8