5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 406290
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C17H21N5O/c1-5-15-18-6-12-8-22(9-14(12)21-15)17(23)13-7-19-16(10(2)3)20-11(13)4/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: QLCYZDDYSWKONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-isopropyl-4-methylpyrimidine
• 别名: 2-ethyl-6-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.067715
• LogD (pH = 7.4): 2.0679047
• Log P: 2.067907
• 摩尔折射率: 88.572 cm^3
• 极化性: 32.956814 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.52
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3