4-(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 699934
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1Cc2n(nc(c2)C)CC1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H23N7O/c1-13-10-16-12-27(8-9-28(16)26-13)21-17-6-7-23-11-18(17)24-20(25-21)15-4-2-14(3-5-15)19(22)29/h2-5,10,23H,6-9,11-12H2,1H3,(H2,22,29)
• InChIKey: ASCUBZFVBIDOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-[4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.997585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85708994
• LogD (pH = 7.4): 0.89887995
• Log P: 1.6909345
• 摩尔折射率: 134.0053 cm^3
• 极化性: 41.899105 Å^3
• 极化表面积: 101.96 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: -0.04
• LOG S: -3.31
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3