6,7-dimethoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 864136
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-12-20-18-15(5-4-7-24(18)22-12)21-19(25)23-8-6-13-9-16(26-2)17(27-3)10-14(13)11-23/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,21,25)
• InChIKey: YVUDIHPIJGJARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6,7-dimethoxy-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 6,7-dimethoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.097493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.690004
• LogD (pH = 7.4): 2.6900623
• Log P: 2.690148
• 摩尔折射率: 113.5578 cm^3
• 极化性: 37.786663 Å^3
• 极化表面积: 80.99 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: 1
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 3