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

• ChemBase编号: 837891
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H24N6O/c1-12-14(8-20-21-12)11-22(2)10-13-6-17-16(18-7-13)19-9-15-4-3-5-23-15/h6-8,15H,3-5,9-11H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: KLSMWOWGJCHAHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9143401
• LogD (pH = 7.4): 0.534255
• Log P: 0.7213127
• 摩尔折射率: 92.551 cm^3
• 极化性: 34.06494 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: 0.41
• LOG S: -0.85
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7