4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 494549
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)c1cc(C(=O)NC(C)C)ncc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)c1ccnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)23-21(25)18-11-16(6-8-22-18)24-9-7-15-10-19(26-4)20(27-5)12-17(15)14(24)3/h6,8,10-14H,7,9H2,1-5H3,(H,23,25)
• InChIKey: YTNDJEGQFGLVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-isopropylpyridine-2-carboxamide
• 别名: 4-(6,7-dimethoxy-1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 106.3676 cm^3
• 极化性: 40.115566 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.68917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.906476
• LogD (pH = 7.4): 2.9620004
• Log P: 2.962761

Provided by Chembridge

• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.82