N-cycloheptyl-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 327692
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c2nc(ncc2C)NC2CCCCCC2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NC1CCCCCC1
• InChI: InChI=1S/C16H23N5/c1-12-11-17-16(19-13-7-5-3-4-6-8-13)20-15(12)14-9-10-18-21(14)2/h9-11,13H,3-8H2,1-2H3,(H,17,19,20)
• InChIKey: KQUMTONNEHFNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-cycloheptyl-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-cycloheptyl-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.762396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3359807
• LogD (pH = 7.4): 3.3394525
• Log P: 3.339497
• 摩尔折射率: 97.0636 cm^3
• 极化性: 33.13367 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.62
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3