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

• ChemBase编号: 482161
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(C2CN(C2)Cc2cnc(nc2)NCC2OCCC2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H26N6O/c1-13-6-14(2)24(22-13)16-11-23(12-16)10-15-7-19-18(20-8-15)21-9-17-4-3-5-25-17/h6-8,16-17H,3-5,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: GNQQYWCIEDNGJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42706355
• LogD (pH = 7.4): 0.99485886
• Log P: 1.0100399
• 摩尔折射率: 110.0943 cm^3
• 极化性: 36.864258 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.07
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6