4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 556364
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)N)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C18H28N8/c1-12-10-15(21-18(19)20-12)25-8-6-13(7-9-25)17-23-22-16(11-24(2)3)26(17)14-4-5-14/h10,13-14H,4-9,11H2,1-3H3,(H2,19,20,21)
• InChIKey: AGNMZMCOFASJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -1.19
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.47

JChem

• 摩尔折射率: 106.0878 cm^3
• 极化性: 38.283405 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.022736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.183569
• LogD (pH = 7.4): -0.015247409
• Log P: 0.7511161