N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 456365
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(cc(n1)C)CNC1CCN(c2nc(nc(c2)CCC)C)CC1)C
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H30N6/c1-5-6-17-12-19(22-15(3)21-17)25-9-7-16(8-10-25)20-13-18-11-14(2)23-24(18)4/h11-12,16,20H,5-10,13H2,1-4H3
• InChIKey: ZZGFKYUEFVJKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-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): -1.8712848
• LogD (pH = 7.4): 0.96096224
• Log P: 2.4245696
• 摩尔折射率: 114.0496 cm^3
• 极化性: 38.65343 Å^3
• 极化表面积: 58.87 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: 2.02
• LOG S: -2.41
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6