2-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 364073
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nc(cc1N(Cc1[nH]c(=O)c3c(n1)cccc3)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(Cc1nc2ccccc2c(=O)[nH]1)C)C(C)C
• InChI: InChI=1S/C20H22N6O/c1-12(2)16-10-19(26-18(22-16)9-13(3)24-26)25(4)11-17-21-15-8-6-5-7-14(15)20(27)23-17/h5-10,12H,11H2,1-4H3,(H,21,23,27)
• InChIKey: IBLJJQXOJNLWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]-3H-quinazolin-4-one
• 别名: 2-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 9.649796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8305535
• LogD (pH = 7.4): 2.8292224
• Log P: 2.8313394
• 摩尔折射率: 116.6707 cm^3
• 极化性: 38.662754 Å^3
• 极化表面积: 74.89 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.33
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4