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

• ChemBase编号: 702592
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCn1ncnc1)CC2)N1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CC=CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O/c25-16(5-10-24-13-18-11-21-24)22-8-3-14-15(4-9-22)19-12-20-17(14)23-6-1-2-7-23/h1-2,11-13H,3-10H2
• InChIKey: BDUZZZYWNPHEFS-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]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.24829684
• LogD (pH = 7.4): 0.28700307
• Log P: 0.2875198
• 摩尔折射率: 108.3905 cm^3
• 极化性: 34.989403 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -0.5
• LOG S: -2.56
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4