3-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 391436
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O2/c1-2-17-20-9-13-10-24(11-16(13)22-17)18(25)7-8-23-12-21-15-6-4-3-5-14(15)19(23)26/h3-6,9,12H,2,7-8,10-11H2,1H3
• InChIKey: ZELUOEGUIQRZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)quinazolin-4-one
• 别名: 3-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0669663
• LogD (pH = 7.4): 1.0693982
• Log P: 1.0694292
• 摩尔折射率: 98.7563 cm^3
• 极化性: 36.095486 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.19
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4