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

• ChemBase编号: 495522
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnc(N(C)C)cc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc(nc1)N(C)C)Cn1cncn1
• InChI: InChI=1S/C19H27N9/c1-25(2)17-5-4-15(10-21-17)11-27-8-6-16(7-9-27)19-24-23-18(26(19)3)12-28-14-20-13-22-28/h4-5,10,13-14,16H,6-9,11-12H2,1-3H3
• InChIKey: NYWVTUNVHMKMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.185631
• LogD (pH = 7.4): -0.39037687
• Log P: 0.47597283
• 摩尔折射率: 123.5076 cm^3
• 极化性: 40.602497 Å^3
• 极化表面积: 80.79 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: -2.21
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 6