6-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 378260
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1n(nc(c1)CC(C)C)CC)C2)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)CC(C)C
• InChI: InChI=1S/C18H25N5O2/c1-6-23-16(8-13(20-23)7-11(2)3)18(25)22-9-14-15(10-22)19-12(4)21(5)17(14)24/h8,11H,6-7,9-10H2,1-5H3
• InChIKey: XXBQCJLQZJIQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5610102
• LogD (pH = 7.4): 0.5610885
• Log P: 0.56108946
• 摩尔折射率: 108.0457 cm^3
• 极化性: 35.864388 Å^3
• 极化表面积: 70.8 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: 0.6
• LOG S: -2.22
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4