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

• ChemBase编号: 599834
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N(CC2OCCCC2)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H34N4O/c1-4-7-17-14-20(22-16(2)21-17)24-11-9-18(10-12-24)23(3)15-19-8-5-6-13-25-19/h14,18-19H,4-13,15H2,1-3H3
• InChIKey: IQNMXVYGGKGLRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.325648
• LogD (pH = 7.4): 1.2848585
• Log P: 3.4245594
• 摩尔折射率: 104.215 cm^3
• 极化性: 39.745502 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.73
• LOG S: -3.05
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6