5-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-indazole-3-carboxamide

• ChemBase编号: 450567
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C22H20N6O/c1-13-7-8-19-15(10-13)20(28-27-19)22(29)26-18-6-2-5-17-16(18)12-24-21(25-17)14-4-3-9-23-11-14/h3-4,7-12,18H,2,5-6H2,1H3,(H,26,29)(H,27,28)
• InChIKey: QNMWYVRWRZLMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-indazole-3-carboxamide
• 别名: 5-methyl-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.409711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.046707
• LogD (pH = 7.4): 3.0512638
• Log P: 3.0554807
• 摩尔折射率: 121.0065 cm^3
• 极化性: 42.997032 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 2.54
• LOG S: -4.17
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3