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

• ChemBase编号: 625579
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1CCC(=O)N(CC1)C
• Canonical SMILES: CN1CCN(CCC1=O)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H23N5O2/c1-22-10-11-23(9-6-16(22)24)18-13-4-7-19-8-5-14(13)20-17(21-18)15-3-2-12-25-15/h2-3,12,19H,4-11H2,1H3
• InChIKey: OVQIBTLRFWRUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-methyl-1,4-diazepan-5-one
• 别名: 1-[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8681576
• LogD (pH = 7.4): -0.66734093
• Log P: 1.408936
• 摩尔折射率: 106.4318 cm^3
• 极化性: 36.37357 Å^3
• 极化表面积: 74.5 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: 1
• Log P: -0.6
• LOG S: -2.49
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 2