3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(2-methoxyethyl)pyrrolidine

• ChemBase编号: 320128
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C2CN(CC2)CCOC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H28N4O2/c1-18(2,3)17-19-9-14-11-22(12-15(14)20-17)16(23)13-5-6-21(10-13)7-8-24-4/h9,13H,5-8,10-12H2,1-4H3
• InChIKey: JGVVLQDDORFGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(2-methoxyethyl)pyrrolidine
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(2-methoxyethyl)pyrrolidine
• 别名: 2-tert-butyl-6-{[1-(2-methoxyethyl)pyrrolidin-3-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): -1.7240566
• LogD (pH = 7.4): -0.055714503
• Log P: 1.5228443
• 摩尔折射率: 93.9102 cm^3
• 极化性: 36.211224 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5