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

• ChemBase编号: 336661
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)N)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1nccc(n1)N)C
• InChI: InChI=1S/C17H26N8/c1-23(2)11-15-21-22-16(25(15)13-3-4-13)12-6-9-24(10-7-12)17-19-8-5-14(18)20-17/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H2,18,19,20)
• InChIKey: HSICQYVSOITZIS-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)pyrimidin-4-amine
• IUPAC传统名: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: 2-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7368584
• LogD (pH = 7.4): 0.37298018
• Log P: 0.61974597
• 摩尔折射率: 101.4963 cm^3
• 极化性: 36.522625 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.57
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5