2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-ethylpyrimidin-4-amine

• ChemBase编号: 525646
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)NCC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C19H30N8/c1-4-20-16-7-10-21-19(22-16)26-11-8-14(9-12-26)18-24-23-17(13-25(2)3)27(18)15-5-6-15/h7,10,14-15H,4-6,8-9,11-13H2,1-3H3,(H,20,21,22)
• InChIKey: NJISJPBDXDIVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-ethylpyrimidin-4-amine
• IUPAC传统名: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-N-ethylpyrimidin-4-amine
• 别名: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-ethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0324758
• LogD (pH = 7.4): 1.0676845
• Log P: 1.278258
• 摩尔折射率: 111.7383 cm^3
• 极化性: 40.19819 Å^3
• 极化表面积: 75.0 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.91
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7