7-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 674352
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CCc3c(=O)n(c(nc3CC2)C)C)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-19-13-6-8-21(7-5-12(13)16(22)20(10)2)17(23)14-15(11-3-4-11)24-9-18-14/h9,11H,3-8H2,1-2H3
• InChIKey: GQNREBXYBQHGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40738317
• LogD (pH = 7.4): -0.40738016
• Log P: -0.40738013
• 摩尔折射率: 88.4491 cm^3
• 极化性: 32.600704 Å^3
• 极化表面积: 79.01 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: 0
• Log P: -1.06
• LOG S: -2.0
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 2