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

• ChemBase编号: 824354
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H30N6O/c1-26(14-19-17-7-3-2-4-8-18(17)24-25-19)13-15-10-21-20(22-11-15)23-12-16-6-5-9-27-16/h10-11,16H,2-9,12-14H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: UCOPQKPEBUWCMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.564413
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4318974
• LogD (pH = 7.4): 2.2958233
• Log P: 2.332331
• 摩尔折射率: 109.552 cm^3
• 极化性: 40.621025 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.77
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7