1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 745685
• 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(NCC2(COC2)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCC1(C)COC1
• InChI: InChI=1S/C18H30N4O/c1-4-5-16-10-17(21-14(2)20-16)22-8-6-15(7-9-22)19-11-18(3)12-23-13-18/h10,15,19H,4-9,11-13H2,1-3H3
• InChIKey: RHWOFNGELPBMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[(3-methyloxetan-3-yl)methyl]piperidin-4-amine
• 别名: N-[(3-methyloxetan-3-yl)methyl]-1-(2-methyl-6-propylpyrimidin-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): -2.1360564
• LogD (pH = 7.4): -0.34755942
• Log P: 2.5077147
• 摩尔折射率: 94.2462 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.03
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6