3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 675891
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCn1c(CC)nc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-3-18-21-11-14-12-24(13-16(14)22-18)20(26)9-10-25-17-8-6-5-7-15(17)23-19(25)4-2/h5-8,11H,3-4,9-10,12-13H2,1-2H3
• InChIKey: VJHVUGACLPYZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: 3-(2-ethyl-1,3-benzodiazol-1-yl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: 2-ethyl-6-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0556865
• LogD (pH = 7.4): 2.6414802
• Log P: 2.6594968
• 摩尔折射率: 99.893 cm^3
• 极化性: 39.34113 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5