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

• ChemBase编号: 490678
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(nc2)NC)CC1)CN(C)C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C17H26N8O/c1-18-17-19-9-13(10-20-17)16(26)25-7-5-12(6-8-25)15-22-21-14(24(15)4)11-23(2)3/h9-10,12H,5-8,11H2,1-4H3,(H,18,19,20)
• InChIKey: NSHUWBQRIZOLMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.819016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9876102
• LogD (pH = 7.4): -0.99996394
• Log P: -0.9486235
• 摩尔折射率: 103.9082 cm^3
• 极化性: 37.21222 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.71
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5