6-methyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 760332
• 分子式: C12H10N4O2
• 平均质量: 242.2334
• 单一同位素质量: 242.08037558
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c([nH]cc2)ncc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C12H10N4O2/c1-6-9(11(17)16-12(18)15-6)7-2-4-13-10-8(7)3-5-14-10/h2-5H,1H3,(H,13,14)(H2,15,16,17,18)
• InChIKey: RXSMAYJXTNJABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.902446
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.26038793
• LogD (pH = 7.4): 0.26203507
• Log P: 0.26342112
• 摩尔折射率: 65.1227 cm^3
• 极化性: 24.714052 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.68
• LOG S: -2.4
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 1