[1-({4-[(2H-1,3-benzodioxol-5-yl)amino]-8-methylquinazolin-2-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 436748
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: c1(nc(nc2c1cccc2C)CN1CCC(C(c2sccc2)O)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1nc(Nc2ccc3c(c2)OCO3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C27H28N4O3S/c1-17-4-2-5-20-25(17)29-24(30-27(20)28-19-7-8-21-22(14-19)34-16-33-21)15-31-11-9-18(10-12-31)26(32)23-6-3-13-35-23/h2-8,13-14,18,26,32H,9-12,15-16H2,1H3,(H,28,29,30)
• InChIKey: BTJCKMXYYJTKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({4-[(2H-1,3-benzodioxol-5-yl)amino]-8-methylquinazolin-2-yl}methyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: (1-{[4-(2H-1,3-benzodioxol-5-ylamino)-8-methylquinazolin-2-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[4-(1,3-benzodioxol-5-ylamino)-8-methyl-2-quinazolinyl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.81502
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.5655117
• LogD (pH = 7.4): 5.3811913
• Log P: 5.4130588
• 摩尔折射率: 136.1767 cm^3
• 极化性: 53.55291 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.69
• LOG S: -5.03
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 6