4-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 412536
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2n(nc(c2)C)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H31N7/c1-6-15-12-18(22-19(21-15)24(3)4)26-9-7-16(8-10-26)20-13-17-11-14(2)23-25(17)5/h11-12,16,20H,6-10,13H2,1-5H3
• InChIKey: DFLSWASONHAEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[(2,5-dimethylpyrazol-3-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• 别名: 4-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4204352
• LogD (pH = 7.4): 0.47979307
• Log P: 2.2184353
• 摩尔折射率: 119.1988 cm^3
• 极化性: 39.869442 Å^3
• 极化表面积: 62.11 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: 2.61
• LOG S: -3.03
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6