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

• ChemBase编号: 678765
• 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)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(Cc1ncccc1C)C
• InChI: InChI=1S/C17H22N4/c1-12-6-5-9-18-16(12)11-21(3)17-19-13(2)10-15(20-17)14-7-4-8-14/h5-6,9-10,14H,4,7-8,11H2,1-3H3
• InChIKey: MLDFKYKCYKXLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3137486
• LogD (pH = 7.4): 3.4238524
• Log P: 3.4253645
• 摩尔折射率: 85.2548 cm^3
• 极化性: 32.14355 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.67
• LOG S: -3.09
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4