N-cycloheptyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 864330
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NC1CCCCCC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC1CCCCCC1)C
• InChI: InChI=1S/C18H27N5/c1-3-12-23-13-16(14(2)22-23)17-10-11-19-18(21-17)20-15-8-6-4-5-7-9-15/h10-11,13,15H,3-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: DJPBYDGIGXAMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-cycloheptyl-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-cycloheptyl-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.11636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9144704
• LogD (pH = 7.4): 3.916746
• Log P: 3.916775
• 摩尔折射率: 106.009 cm^3
• 极化性: 36.828945 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: -5.36
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7