6-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase编号: 472074
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H19N7O2/c1-10-12(7-18-14-6-15(25)21-24(10)14)17(26)23-5-4-11-13(8-23)19-9-20-16(11)22(2)3/h6-7,9H,4-5,8H2,1-3H3,(H,21,25)
• InChIKey: MGPHVYGILKMVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 6-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-7-methyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 6-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.054032
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.55737644
• LogD (pH = 7.4): -0.61178315
• Log P: -0.5352919
• 摩尔折射率: 108.2922 cm^3
• 极化性: 35.28696 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 2
• 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: -2.69
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 2