2-methyl-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 522744
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H17N5O3/c1-9-3-4-15(25-9)12-7-13(21-20-12)17(24)22-6-5-11-14(8-22)18-10(2)19-16(11)23/h3-4,7H,5-6,8H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: REKXZTOTMZGJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.554848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1253889
• LogD (pH = 7.4): -0.15341435
• Log P: -0.12501952
• 摩尔折射率: 91.8762 cm^3
• 极化性: 34.570576 Å^3
• 极化表面积: 103.59 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: 2
• Log P: -0.02
• LOG S: -2.97
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 2