3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridin-2-amine

• ChemBase编号: 788361
• 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(Cc1c(nccc1)N)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cccnc1N
• InChI: InChI=1S/C16H23N5/c1-21(10-12-6-5-9-18-16(12)17)11-15-13-7-3-2-4-8-14(13)19-20-15/h5-6,9H,2-4,7-8,10-11H2,1H3,(H2,17,18)(H,19,20)
• InChIKey: UBXOOKIPJJCABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridin-2-amine
• IUPAC传统名: 3-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]pyridin-2-amine
• 别名: 3-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.422965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2030228
• LogD (pH = 7.4): 2.1876142
• Log P: 2.2335472
• 摩尔折射率: 87.3502 cm^3
• 极化性: 32.33941 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.49
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4