2,3-dimethyl-7-[3-(morpholin-4-yl)propanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 645510
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CCN1CCOCC1)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CCN1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-13-18-15-4-8-21(7-3-14(15)17(23)19(13)2)16(22)5-6-20-9-11-24-12-10-20/h3-12H2,1-2H3
• InChIKey: JSOQYQOOTFYBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[3-(morpholin-4-yl)propanoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[3-(morpholin-4-yl)propanoyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9424567
• LogD (pH = 7.4): -1.4912504
• Log P: -1.3026161
• 摩尔折射率: 92.301 cm^3
• 极化性: 35.008343 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.21
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3