1-(5-{[(2,5-dimethylphenyl)methyl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol

• ChemBase编号: 411829
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(nc2c(C(NCc3c(ccc(c3)C)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NCc1cc(C)ccc1C)(C)C
• InChI: InChI=1S/C24H34N4O/c1-16-5-6-17(2)18(11-16)14-25-21-12-24(3,4)13-22-20(21)15-26-23(27-22)28-9-7-19(29)8-10-28/h5-6,11,15,19,21,25,29H,7-10,12-14H2,1-4H3
• InChIKey: XKTVGLYAGDZFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(2,5-dimethylphenyl)methyl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-{[(2,5-dimethylphenyl)methyl]amino}-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl)piperidin-4-ol
• 别名: 1-{5-[(2,5-dimethylbenzyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinol

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): 0.8984782
• LogD (pH = 7.4): 2.402674
• Log P: 3.9140646
• 摩尔折射率: 119.5459 cm^3
• 极化性: 45.51143 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.59
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4