6-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 323193
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c1c3c(nc(c1)NCCN(C)C)[nH]cc3)c2
• Canonical SMILES: CN(CCNc1nc2[nH]ccc2c(c1)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2)C
• InChI: InChI=1S/C19H20N6O2/c1-25(2)8-7-20-16-10-13(12-5-6-21-17(12)23-16)11-3-4-15-14(9-11)18(26)24-19(27)22-15/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,23)(H2,22,24,26,27)
• InChIKey: LJWZINKYGUSHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 6-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydroquinazoline-2,4-dione
• 别名: 6-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)quinazoline-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.656859
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.8307356
• LogD (pH = 7.4): 0.9570123
• Log P: 2.0671053
• 摩尔折射率: 106.3209 cm^3
• 极化性: 40.087006 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 5