2-(1H-imidazol-1-yl)-1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 819969
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cn1cncc1)CC2)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1COCC1)Cn1cncc1
• InChI: InChI=1S/C17H22N6O2/c24-16(9-22-7-4-18-12-22)23-5-1-14-15(2-6-23)19-11-20-17(14)21-13-3-8-25-10-13/h4,7,11-13H,1-3,5-6,8-10H2,(H,19,20,21)
• InChIKey: RWUAAVXWBQSWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-(1H-imidazol-1-ylacetyl)-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.497732
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.251304
• LogD (pH = 7.4): -0.735432
• Log P: -0.6753574
• 摩尔折射率: 94.4908 cm^3
• 极化性: 34.98338 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.71
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4