1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 788963
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cc1nonc1C)CC2)N1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CC=CC1)Cc1nonc1C
• InChI: InChI=1S/C17H20N6O2/c1-12-15(21-25-20-12)10-16(24)22-8-4-13-14(5-9-22)18-11-19-17(13)23-6-2-3-7-23/h2-3,11H,4-10H2,1H3
• InChIKey: GJGLPRVKEARPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5360174
• LogD (pH = 7.4): 0.57448375
• Log P: 0.5749974
• 摩尔折射率: 95.4267 cm^3
• 极化性: 34.127598 Å^3
• 极化表面积: 88.25 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.97
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3