4-cyclobutyl-N,6-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 557462
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C16H22N6/c1-11-7-14(13-5-4-6-13)21-16(20-11)22(3)10-12-8-18-15(17-2)19-9-12/h7-9,13H,4-6,10H2,1-3H3,(H,17,18,19)
• InChIKey: JKVWEZMKJTZJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N,6-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N,6-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-2-amine
• 别名: 4-cyclobutyl-N,6-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.555767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2175043
• LogD (pH = 7.4): 2.2754087
• Log P: 2.2761974
• 摩尔折射率: 89.6968 cm^3
• 极化性: 32.467155 Å^3
• 极化表面积: 66.83 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: 2.7
• LOG S: -3.68
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5