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

• ChemBase编号: 630544
• 分子式: C16H26N8
• 平均质量: 330.43124
• 单一同位素质量: 330.22804287
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)N)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(n1)N)CN(C)C
• InChI: InChI=1S/C16H26N8/c1-4-24-14(11-22(2)3)20-21-15(24)12-6-9-23(10-7-12)13-5-8-18-16(17)19-13/h5,8,12H,4,6-7,9-11H2,1-3H3,(H2,17,18,19)
• InChIKey: VFYSDQTXIMJJAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831333
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9028977
• LogD (pH = 7.4): 0.20318745
• Log P: 0.51098937
• 摩尔折射率: 99.0337 cm^3
• 极化性: 35.407627 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: 0.56
• LOG S: -1.08
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5