4-cyclobutyl-N,6-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 404419
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)CN(c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C17H28N4/c1-13-11-16(15-5-4-6-15)19-17(18-13)21(3)12-14-7-9-20(2)10-8-14/h11,14-15H,4-10,12H2,1-3H3
• InChIKey: QHVKQWPXIJETAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N,6-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N,6-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-N,6-dimethyl-N-[(1-methylpiperidin-4-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): -0.47941747
• LogD (pH = 7.4): 1.1130214
• Log P: 2.8110774
• 摩尔折射率: 88.5492 cm^3
• 极化性: 33.53485 Å^3
• 极化表面积: 32.26 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: 3.79
• LOG S: -3.53
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4