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

• ChemBase编号: 377685
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)18-20-11-15-12-23(13-16(15)21-18)17(24)14-5-7-22(8-6-14)9-10-25-4/h11,14H,5-10,12-13H2,1-4H3
• InChIKey: VNXBBSHKYWYGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(2-methoxyethyl)piperidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(2-methoxyethyl)piperidine
• 别名: 2-tert-butyl-6-{[1-(2-methoxyethyl)piperidin-4-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): -1.2668816
• LogD (pH = 7.4): 0.48065913
• Log P: 1.7971438
• 摩尔折射率: 98.6652 cm^3
• 极化性: 38.050434 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: 0.41
• LOG S: -2.08
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5