1-(2-methyl-6-propylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine

• ChemBase编号: 654852
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NC2CCOCC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C18H30N4O/c1-3-4-17-13-18(20-14(2)19-17)22-9-5-15(6-10-22)21-16-7-11-23-12-8-16/h13,15-16,21H,3-12H2,1-2H3
• InChIKey: UZQMIKSSGJPIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-(oxan-4-yl)piperidin-4-amine
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-(tetrahydro-2H-pyran-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.450145
• LogD (pH = 7.4): -0.7865067
• Log P: 2.1938763
• 摩尔折射率: 94.5401 cm^3
• 极化性: 36.060764 Å^3
• 极化表面积: 50.28 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: 1.82
• LOG S: -2.07
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5