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

• ChemBase编号: 763505
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1cnc(nc1)SC)C
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H23N5S/c1-21(10-12-8-17-16(22-2)18-9-12)11-15-13-6-4-3-5-7-14(13)19-20-15/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: HKXVHGKPWLJLEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2951221
• LogD (pH = 7.4): 3.04292
• Log P: 3.069181
• 摩尔折射率: 93.8624 cm^3
• 极化性: 35.224087 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.06
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5