1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane

• ChemBase编号: 522048
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1n(cc(n1)CN1CCCNCC1)C1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)n1nnc(c1)CN1CCNCCC1
• InChI: InChI=1S/C19H30N8/c1-15-12-16(2)22-19(21-15)26-9-4-18(5-10-26)27-14-17(23-24-27)13-25-8-3-6-20-7-11-25/h12,14,18,20H,3-11,13H2,1-2H3
• InChIKey: QWPMCIVVNOFPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane
• IUPAC传统名: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)-1,4-diazepane
• 别名: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.98818
• LogD (pH = 7.4): -2.0128086
• Log P: 0.5030724
• 摩尔折射率: 118.7026 cm^3
• 极化性: 40.504124 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.46
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4