1-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}butan-2-ol

• ChemBase编号: 340895
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(NCC(O)CC)CC1
• Canonical SMILES: CCC(CNC1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)O
• InChI: InChI=1S/C19H28N4O/c1-4-16(24)12-20-15-7-9-23(10-8-15)19-21-14(3)17-11-13(2)5-6-18(17)22-19/h5-6,11,15-16,20,24H,4,7-10,12H2,1-3H3
• InChIKey: YDHQCFVXDBGAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}butan-2-ol
• IUPAC传统名: 1-{[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]amino}butan-2-ol
• 别名: 1-{[1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinyl]amino}-2-butanol

理论计算性质

JChem

• Acid pKa: 14.906409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5224231
• LogD (pH = 7.4): 0.24487814
• Log P: 2.7494376
• 摩尔折射率: 98.1993 cm^3
• 极化性: 38.724857 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.13
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4