N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 731210
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1ncccn1)C
• Canonical SMILES: CN(c1ncccn1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C14H19N5/c1-19(14-15-8-5-9-16-14)10-13-11-6-3-2-4-7-12(11)17-18-13/h5,8-9H,2-4,6-7,10H2,1H3,(H,17,18)
• InChIKey: NRQRBPXQXDZKIT-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-methylpyrimidin-2-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpyrimidin-2-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.421278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.605399
• LogD (pH = 7.4): 2.607583
• Log P: 2.607611
• 摩尔折射率: 76.9894 cm^3
• 极化性: 28.082209 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: 2.13
• LOG S: -2.9
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3