1-(5-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol

• ChemBase编号: 378818
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc2c(C(CC(C2)(C)C)N)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2N)(C)C
• InChI: InChI=1S/C15H24N4O/c1-15(2)7-12(16)11-9-17-14(18-13(11)8-15)19-5-3-10(20)4-6-19/h9-10,12,20H,3-8,16H2,1-2H3
• InChIKey: MFDXXQBPWWTBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-amino-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl)piperidin-4-ol
• 别名: 1-(5-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2279873
• LogD (pH = 7.4): -1.1045607
• Log P: 0.73016846
• 摩尔折射率: 80.0763 cm^3
• 极化性: 30.541212 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -1.58
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1