4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 367741
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(N2CC(c3ncc[nH]3)CCC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CN(c1nc(N2CCCC(C2)c2ncc[nH]2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H26N6/c1-23(2)18-21-15-8-4-3-7-14(15)17(22-18)24-11-5-6-13(12-24)16-19-9-10-20-16/h9-10,13H,3-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: ABMVFKJAJYUSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-N,N-dimethyl-5,6,7,8-tetrahydro-2-quinazolinamine

理论计算性质

JChem

• Acid pKa: 13.472275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8087202
• LogD (pH = 7.4): 2.9269629
• Log P: 3.2954412
• 摩尔折射率: 97.9351 cm^3
• 极化性: 35.78792 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.17
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3