4-cyclobutyl-6-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 739478
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc(C)cc(n1)C1CCC1)Cc1nccnc1
• InChI: InChI=1S/C16H21N5/c1-11(8-14-10-17-6-7-18-14)19-16-20-12(2)9-15(21-16)13-4-3-5-13/h6-7,9-11,13H,3-5,8H2,1-2H3,(H,19,20,21)
• InChIKey: LSSJCKLVAPUKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-(1-methyl-2-pyrazin-2-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.409449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.629894
• LogD (pH = 7.4): 1.7114447
• Log P: 1.7125927
• 摩尔折射率: 82.9401 cm^3
• 极化性: 31.24802 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.07
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5