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

• ChemBase编号: 457042
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)c1ccccc1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H23N5O/c1-14-15(2)24-26(16(14)3)10-9-20(27)25-12-18-11-22-21(23-19(18)13-25)17-7-5-4-6-8-17/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: GAJWEFINOHZVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 2-phenyl-6-[3-(3,4,5-trimethyl-1H-pyrazol-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): 2.6318955
• LogD (pH = 7.4): 2.6345747
• Log P: 2.6346087
• 摩尔折射率: 126.8638 cm^3
• 极化性: 40.184616 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.27
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4