2-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 830027
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(=O)c2nc3n(c(c2)C(C)C)ncn3)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C19H20N6O2/c1-11(2)15-8-14(23-19-21-10-22-25(15)19)18(27)24-9-13-6-4-3-5-12(13)7-16(24)17(20)26/h3-6,8,10-11,16H,7,9H2,1-2H3,(H2,20,26)
• InChIKey: MQBRFCVIKWNCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.437987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6308099
• LogD (pH = 7.4): 1.6308105
• Log P: 1.6308105
• 摩尔折射率: 111.8243 cm^3
• 极化性: 37.275448 Å^3
• 极化表面积: 106.48 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: -0.46
• LOG S: -2.77
• 极化表面积: 106.48 Å^2
• 可自由旋转的化学键: 3