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

• ChemBase编号: 583361
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2c(nccc2)N)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1cccnc1N)C
• InChI: InChI=1S/C17H27N7/c1-22(2)12-15-20-21-17(23(15)3)13-6-9-24(10-7-13)11-14-5-4-8-19-16(14)18/h4-5,8,13H,6-7,9-12H2,1-3H3,(H2,18,19)
• InChIKey: USYHNXFWSOEYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6045835
• LogD (pH = 7.4): -0.7706521
• Log P: 0.014586239
• 摩尔折射率: 99.632 cm^3
• 极化性: 36.674164 Å^3
• 极化表面积: 76.1 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: 0.05
• LOG S: -1.95
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5