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

• ChemBase编号: 573849
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2c(nc(nc2)CC(C)C)C1)C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H27N5O/c1-12(2)8-18-20-9-15-10-24(11-17(15)21-18)19(25)7-6-16-13(3)22-23(5)14(16)4/h9,12H,6-8,10-11H2,1-5H3
• InChIKey: BNGWBVISGOVQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-isobutyl-6-[3-(1,3,5-trimethyl-1H-pyrazol-4-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): 2.0173674
• LogD (pH = 7.4): 2.0199223
• Log P: 2.019955
• 摩尔折射率: 109.937 cm^3
• 极化性: 37.197372 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: 1.35
• LOG S: -2.84
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5