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

• ChemBase编号: 862318
• 分子式: C15H24N8
• 平均质量: 316.40466
• 单一同位素质量: 316.21239281
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)N)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1nccc(n1)N)C
• InChI: InChI=1S/C15H24N8/c1-21(2)10-13-19-20-14(22(13)3)11-5-8-23(9-6-11)15-17-7-4-12(16)18-15/h4,7,11H,5-6,8-10H2,1-3H3,(H2,16,17,18)
• InChIKey: LMZPFOJFCCZRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)pyrimidin-4-amine
• 别名: 2-(4-{5-[(dimethylamino)methyl]-4-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): -2.2115552
• LogD (pH = 7.4): -0.093846776
• Log P: 0.15418142
• 摩尔折射率: 94.2851 cm^3
• 极化性: 33.570915 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.41
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4