(4S)-4-acetamido-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide

• ChemBase编号: 356018
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCC(=O)N)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1Cc2c(C1)cnc(n2)CC(C)C)CCC(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-10(2)6-16-19-7-12-8-22(9-14(12)21-16)17(25)13(20-11(3)23)4-5-15(18)24/h7,10,13H,4-6,8-9H2,1-3H3,(H2,18,24)(H,20,23)/t13-/m0/s1
• InChIKey: PWZGRNOZCWKZGY-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-acetamido-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide
• IUPAC传统名: (4S)-4-acetamido-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-oxopentanamide
• 别名: (4S)-4-(acetylamino)-5-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.138818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56653714
• LogD (pH = 7.4): -0.5664775
• Log P: -0.56646943
• 摩尔折射率: 91.8795 cm^3
• 极化性: 35.355236 Å^3
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.23
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 7