2-amino-2-methyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 634496
• 分子式: C18H33N7O
• 平均质量: 363.50092
• 单一同位素质量: 363.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H33N7O/c1-18(2,19)17(26)25-7-5-14(6-8-25)16-21-20-15(23(16)4)13-24-11-9-22(3)10-12-24/h14H,5-13,19H2,1-4H3
• InChIKey: MCSOXNIWJKKXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: 2-methyl-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.177896
• LogD (pH = 7.4): -2.9163702
• Log P: -1.1063318
• 摩尔折射率: 105.0506 cm^3
• 极化性: 39.98045 Å^3
• 极化表面积: 83.52 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.52
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 4