2-[(2,6-dichlorophenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-4-ol

• ChemBase编号: 390651
• 分子式: C21H17Cl2N3O2
• 平均质量: 414.28458
• 单一同位素质量: 413.06978216
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCc2c(C1)cccc2)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H17Cl2N3O2/c22-17-6-3-7-18(23)15(17)10-19-24-11-16(20(27)25-19)21(28)26-9-8-13-4-1-2-5-14(13)12-26/h1-7,11H,8-10,12H2,(H,24,25,27)
• InChIKey: RTMJBDISTXLPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.851853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.492713
• LogD (pH = 7.4): 5.492566
• Log P: 5.4927154
• 摩尔折射率: 110.7666 cm^3
• 极化性: 41.499504 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.23
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3