4-cyclobutyl-6-methyl-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 609115
• 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)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Nc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H28N4/c1-3-9-21-10-7-15(8-11-21)19-17-18-13(2)12-16(20-17)14-5-4-6-14/h12,14-15H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: AKRFCDUIRGSFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-(1-propylpiperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.425088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6787906
• LogD (pH = 7.4): 0.94825506
• Log P: 2.5945413
• 摩尔折射率: 88.769 cm^3
• 极化性: 33.535137 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.48
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5