1-(2-methyl-6-propylpyrimidin-4-yl)-N-[2-(propan-2-yloxy)ethyl]piperidin-4-amine

• ChemBase编号: 416554
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCOC(C)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCOC(C)C
• InChI: InChI=1S/C18H32N4O/c1-5-6-17-13-18(21-15(4)20-17)22-10-7-16(8-11-22)19-9-12-23-14(2)3/h13-14,16,19H,5-12H2,1-4H3
• InChIKey: VSGZVESUYNCXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-[2-(propan-2-yloxy)ethyl]piperidin-4-amine
• IUPAC传统名: N-(2-isopropoxyethyl)-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2-isopropoxyethyl)-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): -1.6755652
• LogD (pH = 7.4): 0.5267773
• Log P: 2.920859
• 摩尔折射率: 96.2755 cm^3
• 极化性: 36.79052 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.77
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8