5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methoxypyrimidine

• ChemBase编号: 356892
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)c2cnc(nc2)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H19N5O2/c1-16(2,3)14-17-7-11-8-21(9-12(11)20-14)13(22)10-5-18-15(23-4)19-6-10/h5-7H,8-9H2,1-4H3
• InChIKey: XVKXSLCYRRKZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methoxypyrimidine
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methoxypyrimidine
• 别名: 2-tert-butyl-6-[(2-methoxypyrimidin-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6789651
• LogD (pH = 7.4): 1.6790006
• Log P: 1.6790011
• 摩尔折射率: 85.6394 cm^3
• 极化性: 31.981531 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.21
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 3