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

• ChemBase编号: 772347
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nc2c(cn1)C(NCc1c(ccc(c1)C)C)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1cc(C)ccc1C
• InChI: InChI=1S/C23H32N4O/c1-16-6-7-17(2)19(12-16)13-24-21-4-3-5-22-20(21)14-25-23(26-22)27-10-8-18(15-28)9-11-27/h6-7,12,14,18,21,24,28H,3-5,8-11,13,15H2,1-2H3
• InChIKey: DYSKOFVKEINCGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81164163
• LogD (pH = 7.4): 2.363392
• Log P: 3.7875993
• 摩尔折射率: 115.3402 cm^3
• 极化性: 43.667686 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: 2.77
• LOG S: -5.13
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5