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

• ChemBase编号: 822049
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H26N6O/c1-24(12-17-15-5-2-6-16(15)22-23-17)11-13-8-19-18(20-9-13)21-10-14-4-3-7-25-14/h8-9,14H,2-7,10-12H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: QAGPAMFYFVCIIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.563666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.54307956
• LogD (pH = 7.4): 1.4067156
• Log P: 1.4431936
• 摩尔折射率: 100.35 cm^3
• 极化性: 36.94239 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: 1.07
• LOG S: -1.6
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7