7-methanesulfonyl-4-methyl-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]quinazoline

• ChemBase编号: 586995
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H28N4O3S/c1-17-22-8-7-21(33(2,31)32)15-23(22)27-25(26-17)28-12-10-19(11-13-28)24(30)29-14-9-18-5-3-4-6-20(18)16-29/h3-8,15,19H,9-14,16H2,1-2H3
• InChIKey: AOBGZLPELGXJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-4-methyl-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]quinazoline
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6613107
• LogD (pH = 7.4): 2.661451
• Log P: 2.661453
• 摩尔折射率: 129.6899 cm^3
• 极化性: 50.846375 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.91
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2