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

• ChemBase编号: 371329
• 分子式: C20H37N7O
• 平均质量: 391.55408
• 单一同位素质量: 391.30595884
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C(C)C)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)CN(C(C)C)C
• InChI: InChI=1S/C20H37N7O/c1-16(2)24(4)15-19(28)27-8-6-17(7-9-27)20-22-21-18(25(20)5)14-26-12-10-23(3)11-13-26/h16-17H,6-15H2,1-5H3
• InChIKey: JDTCMNJQBLISDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.3283596
• LogD (pH = 7.4): -1.8250861
• Log P: -0.5188506
• 摩尔折射率: 115.0801 cm^3
• 极化性: 43.660175 Å^3
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.5
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 6