7-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 719892
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c1-14-16(12-23-20-10-11-25-28(14)20)22(29)27-19-9-5-8-18-17(19)13-24-21(26-18)15-6-3-2-4-7-15/h2-4,6-7,10-13,19H,5,8-9H2,1H3,(H,27,29)
• InChIKey: HXWBMRYPXULAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.704665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.927685
• LogD (pH = 7.4): 2.927949
• Log P: 2.9279523
• 摩尔折射率: 131.3444 cm^3
• 极化性: 41.62036 Å^3
• 极化表面积: 85.07 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: 2.72
• LOG S: -4.33
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3