[(4-ethyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 554762
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnc(nc1)C)CN(C)C
• InChI: InChI=1S/C18H29N7/c1-5-25-17(13-23(3)4)21-22-18(25)16-6-8-24(9-7-16)12-15-10-19-14(2)20-11-15/h10-11,16H,5-9,12-13H2,1-4H3
• InChIKey: WEQKXCNSEYPBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8864546
• LogD (pH = 7.4): -0.16156471
• Log P: 0.35888338
• 摩尔折射率: 102.8123 cm^3
• 极化性: 38.24964 Å^3
• 极化表面积: 62.97 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: -0.08
• LOG S: -1.94
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6