(1R,2S)-N-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclohexane-1-carboxamide

• ChemBase编号: 605757
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NC)CCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)8-17-21-9-13-10-23(11-16(13)22-17)19(25)15-7-5-4-6-14(15)18(24)20-3/h9,12,14-15H,4-8,10-11H2,1-3H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: XSZBNIZDBLCXHC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-methyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.203591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7758284
• LogD (pH = 7.4): 1.7758952
• Log P: 1.7758961
• 摩尔折射率: 96.1305 cm^3
• 极化性: 37.049236 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.42
• LOG S: -2.07
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4