4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-methylpyridin-2-amine

• ChemBase编号: 359249
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2cc(ncc2)NC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H21N3O3/c1-19-17-10-13(4-6-20-17)18(22)21-7-5-12-8-15(23-2)16(24-3)9-14(12)11-21/h4,6,8-10H,5,7,11H2,1-3H3,(H,19,20)
• InChIKey: WSPVTEFEVHRRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-methylpyridin-2-amine
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methylpyridin-2-amine
• 别名: 4-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4823762
• LogD (pH = 7.4): 1.5685937
• Log P: 1.5698205
• 摩尔折射率: 94.1288 cm^3
• 极化性: 34.67469 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.77
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 1