5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-cyclopropyl-4-methylpyrimidine

• ChemBase编号: 769347
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1nc(ncc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C1CC1
• InChI: InChI=1S/C19H23N5O/c1-11-14(8-20-16(22-11)12-5-6-12)17(25)24-9-13-7-21-18(19(2,3)4)23-15(13)10-24/h7-8,12H,5-6,9-10H2,1-4H3
• InChIKey: KDBHQKNNGCNIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-cyclopropyl-4-methylpyrimidine
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-cyclopropyl-4-methylpyrimidine
• 别名: 2-tert-butyl-6-[(2-cyclopropyl-4-methylpyrimidin-5-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): 2.7239187
• LogD (pH = 7.4): 2.7240467
• Log P: 2.7240484
• 摩尔折射率: 95.8453 cm^3
• 极化性: 35.90838 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 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: -2.87
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3