N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 622777
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C18H17N5O2/c24-17(20-9-16-19-8-12-4-3-7-14(12)22-16)10-23-11-21-15-6-2-1-5-13(15)18(23)25/h1-2,5-6,8,11H,3-4,7,9-10H2,(H,20,24)
• InChIKey: UOZWFKLMRODGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.320658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91369694
• LogD (pH = 7.4): 0.9148276
• Log P: 0.91484684
• 摩尔折射率: 93.8446 cm^3
• 极化性: 34.188797 Å^3
• 极化表面积: 87.55 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: 1
• Log P: 0.86
• LOG S: -2.38
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4