methyl 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-cyano-2-methylpyridine-3-carboxylate

• ChemBase编号: 434532
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(c2nc(c(cc2C#N)C(=O)OC)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: N#Cc1cc(C(=O)OC)c(nc1N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C19H21N5O2/c1-11-14(17(25)26-5)6-12(7-20)16(22-11)24-9-13-8-21-18(19(2,3)4)23-15(13)10-24/h6,8H,9-10H2,1-5H3
• InChIKey: BFSFKGKFWMYFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-cyano-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-cyano-2-methylpyridine-3-carboxylate
• 别名: methyl 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5-cyano-2-methylnicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6775053
• LogD (pH = 7.4): 3.6776285
• Log P: 3.67763
• 摩尔折射率: 98.6177 cm^3
• 极化性: 36.65036 Å^3
• 极化表面积: 92.0 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: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.03
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 4