2-{1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 657974
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2nc(N3CCC(c4nc5c([nH]4)cccc5)CC3)ncc2C)ncnn1C
• Canonical SMILES: Cn1ncnc1c1nc(ncc1C)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N8/c1-13-11-21-20(26-17(13)19-22-12-23-27(19)2)28-9-7-14(8-10-28)18-24-15-5-3-4-6-16(15)25-18/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,25)
• InChIKey: IMTWUHKVEPJWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.384854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6037838
• LogD (pH = 7.4): 3.164325
• Log P: 3.1809728
• 摩尔折射率: 130.0926 cm^3
• 极化性: 41.721905 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3