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

• ChemBase编号: 783725
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H19N7O2/c1-10-12(8-18-14-4-6-19-24(10)14)16(26)23-7-5-11-13(9-23)20-17(22(2)3)21-15(11)25/h4,6,8H,5,7,9H2,1-3H3,(H,20,21,25)
• InChIKey: YICFVMRFZSQPKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0062475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5243708
• LogD (pH = 7.4): -0.5093689
• Log P: -0.49959356
• 摩尔折射率: 107.7399 cm^3
• 极化性: 35.01264 Å^3
• 极化表面积: 95.2 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