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

• ChemBase编号: 606991
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H16N6O2/c1-21-5-2-3-14(21)11-7-12(20-19-11)16(24)22-6-4-10-13(8-22)17-9-18-15(10)23/h2-3,5,7,9H,4,6,8H2,1H3,(H,19,20)(H,17,18,23)
• InChIKey: PGWXIBNWLSCTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[3-(1-methyl-1H-pyrrol-2-yl)-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: 9.052003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21009631
• LogD (pH = 7.4): -0.21893154
• Log P: -0.2099649
• 摩尔折射率: 89.3781 cm^3
• 极化性: 33.532944 Å^3
• 极化表面积: 95.38 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: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.8
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 2