N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 516780
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1c(c(ncn1)C)C)C
• Canonical SMILES: CN(c1ncnc(c1C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H23N5/c1-11-12(2)17-10-18-16(11)21(3)9-15-13-7-5-4-6-8-14(13)19-20-15/h10H,4-9H2,1-3H3,(H,19,20)
• InChIKey: SOHMOZPRZHLASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,5,6-trimethylpyrimidin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7092628
• LogD (pH = 7.4): 3.1577196
• Log P: 3.168074
• 摩尔折射率: 86.9896 cm^3
• 极化性: 31.605625 Å^3
• 极化表面积: 57.7 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: 3.74
• LOG S: -3.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3