3-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 526374
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O3/c1-12-21-16-7-9-23(8-6-13(16)18(26)22-12)17(25)10-24-11-20-15-5-3-2-4-14(15)19(24)27/h2-5,11H,6-10H2,1H3,(H,21,22,26)
• InChIKey: PQOIARAYWBZDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)quinazolin-4-one
• 别名: 2-methyl-7-[(4-oxo-3(4H)-quinazolinyl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7877716
• LogD (pH = 7.4): -0.7921989
• Log P: -0.7865561
• 摩尔折射率: 101.4384 cm^3
• 极化性: 36.738228 Å^3
• 极化表面积: 94.44 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.31
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2