2-methyl-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 409579
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Nc1cc3c(OC(C3)C)cc1)CC2)C
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-11-9-13-10-14(3-4-17(13)26-11)22-19(25)23-7-5-15-16(6-8-23)20-12(2)21-18(15)24/h3-4,10-11H,5-9H2,1-2H3,(H,22,25)(H,20,21,24)
• InChIKey: ZNTFOXNOGAWJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-methyl-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-methyl-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.231209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7701077
• LogD (pH = 7.4): 0.764559
• Log P: 0.7701883
• 摩尔折射率: 99.5248 cm^3
• 极化性: 36.73337 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.0
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 1