3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylimidazo[1,2-a]pyrimidine

• ChemBase编号: 829594
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1Cc3c(C1)cnc(n3)C(C)(C)C)cccn2
• InChI: InChI=1S/C18H20N6O/c1-11-14(24-7-5-6-19-17(24)21-11)15(25)23-9-12-8-20-16(18(2,3)4)22-13(12)10-23/h5-8H,9-10H2,1-4H3
• InChIKey: PBJSPDUYTGFZMW-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}-2-methylimidazo[1,2-a]pyrimidine
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylimidazo[1,2-a]pyrimidine
• 别名: 2-tert-butyl-6-[(2-methylimidazo[1,2-a]pyrimidin-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): 1.374427
• LogD (pH = 7.4): 1.3745369
• Log P: 1.3745383
• 摩尔折射率: 95.7665 cm^3
• 极化性: 35.072887 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.06
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 2