N,6-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 577393
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(nc(cc1N(CC1(COC1)C)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(CC1(C)COC1)C
• InChI: InChI=1S/C16H20N4O/c1-12-7-14(20(3)9-16(2)10-21-11-16)19-15(18-12)13-5-4-6-17-8-13/h4-8H,9-11H2,1-3H3
• InChIKey: OIPSNWMTHLWZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9405683
• LogD (pH = 7.4): 2.4108832
• Log P: 2.4218707
• 摩尔折射率: 93.4917 cm^3
• 极化性: 31.830364 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.53
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4