{5-[1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 537939
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1CO)C1CCN(c2nc(nc3c2CCCC3)N)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C17H25N7O/c1-23-14(10-25)21-22-15(23)11-6-8-24(9-7-11)16-12-4-2-3-5-13(12)19-17(18)20-16/h11,25H,2-10H2,1H3,(H2,18,19,20)
• InChIKey: PYCIIKKIMGCHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {5-[1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methanol
• 别名: {5-[1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.833792
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.916285
• LogD (pH = 7.4): 0.40382016
• Log P: 0.7716051
• 摩尔折射率: 99.6167 cm^3
• 极化性: 35.486862 Å^3
• 极化表面积: 105.98 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: 2
• Log P: 0.93
• LOG S: -3.32
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 3