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

• ChemBase编号: 397465
• 分子式: C18H30N8
• 平均质量: 358.4844
• 单一同位素质量: 358.259343
• SMILES: n1c(N2CCC(c3n(c(nn3)CN(C)C)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C18H30N8/c1-13-11-19-18(20-16(13)24(4)5)26-9-7-14(8-10-26)17-22-21-15(25(17)6)12-23(2)3/h11,14H,7-10,12H2,1-6H3
• InChIKey: HEXXVTUHFAWRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N,5-trimethylpyrimidin-4-amine
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N,5-trimethylpyrimidin-4-amine
• 别名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N,5-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.574052
• LogD (pH = 7.4): 1.4583132
• Log P: 1.6045727
• 摩尔折射率: 109.0545 cm^3
• 极化性: 39.007828 Å^3
• 极化表面积: 66.21 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.81
• 极化表面积: 66.21 Å^2