4-cyclobutyl-6-methyl-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 789253
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC(c1ncccc1C)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)NC(c1ncccc1C)C
• InChI: InChI=1S/C17H22N4/c1-11-6-5-9-18-16(11)13(3)20-17-19-12(2)10-15(21-17)14-7-4-8-14/h5-6,9-10,13-14H,4,7-8H2,1-3H3,(H,19,20,21)
• InChIKey: PHLPOQVOMMBFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.838527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.282248
• LogD (pH = 7.4): 3.3578143
• Log P: 3.358863
• 摩尔折射率: 85.5139 cm^3
• 极化性: 32.143555 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -2.66
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4