6,7-dimethoxy-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 668749
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H20N4O3/c1-27-18-9-15-5-8-25(13-16(15)10-19(18)28-2)21(26)17-11-23-20(24-12-17)14-3-6-22-7-4-14/h3-4,6-7,9-12H,5,8,13H2,1-2H3
• InChIKey: HGTOUYUTPSODGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7767587
• LogD (pH = 7.4): 1.778677
• Log P: 1.7787015
• 摩尔折射率: 115.6969 cm^3
• 极化性: 40.178947 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.71
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4