1-[4-(2,2-dimethylmorpholin-4-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 839861
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)N1CC(OCC1)(C)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOC(C1)(C)C)C(=O)C
• InChI: InChI=1S/C17H26N4O2/c1-12-18-15-6-8-20(13(2)22)7-5-14(15)16(19-12)21-9-10-23-17(3,4)11-21/h5-11H2,1-4H3
• InChIKey: CDBJGBQPRXXMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,2-dimethylmorpholin-4-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,2-dimethylmorpholin-4-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-4-(2,2-dimethylmorpholin-4-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9579144
• LogD (pH = 7.4): 1.2770989
• Log P: 1.2831815
• 摩尔折射率: 90.521 cm^3
• 极化性: 33.99251 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.69
• LOG S: -2.12
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1