N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 587332
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(CC1)NCCc1n(ncc1)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCCc1ccnn1C
• InChI: InChI=1S/C19H30N6/c1-4-5-18-22-15(2)14-19(23-18)25-12-8-16(9-13-25)20-10-6-17-7-11-21-24(17)3/h7,11,14,16,20H,4-6,8-10,12-13H2,1-3H3
• InChIKey: KDKXCVVZSDIYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3108416
• LogD (pH = 7.4): -0.2764968
• Log P: 2.2968972
• 摩尔折射率: 114.3235 cm^3
• 极化性: 38.657303 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7