({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 315460
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(C)nc(n1)C)CN(C)C
• InChI: InChI=1S/C19H29N7O/c1-6-26-17(12-24(4)5)22-23-18(26)15-7-9-25(10-8-15)19(27)16-11-13(2)20-14(3)21-16/h11,15H,6-10,12H2,1-5H3
• InChIKey: WXHOAKZHNRQRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.38

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.77147895
• LogD (pH = 7.4): 0.21277148
• Log P: 0.26358983
• 摩尔折射率: 107.3609 cm^3
• 极化性: 39.58476 Å^3
• 极化表面积: 80.04 Å^2