4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 618201
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(CC1OCCC1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N(CC1CCCO1)C
• InChI: InChI=1S/C17H22N4O/c1-12-6-7-15(13(2)19-12)16-8-9-18-17(20-16)21(3)11-14-5-4-10-22-14/h6-9,14H,4-5,10-11H2,1-3H3
• InChIKey: AOCDSVZJVXAQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8448231
• LogD (pH = 7.4): 2.3219028
• Log P: 2.333298
• 摩尔折射率: 87.1419 cm^3
• 极化性: 34.28078 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: 2.61
• LOG S: -3.6
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4