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

• ChemBase编号: 730136
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(c2cc(C(=O)N3CCCCC3)ccn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C)N1CCCCC1
• InChI: InChI=1S/C21H27N5O/c1-21(2,3)20-23-12-16-13-26(14-17(16)24-20)18-11-15(7-8-22-18)19(27)25-9-5-4-6-10-25/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
• InChIKey: RQRNBYCGDDWSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(piperidine-1-carbonyl)pyridine
• 别名: 2-tert-butyl-6-[4-(piperidin-1-ylcarbonyl)pyridin-2-yl]-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): 3.5672436
• LogD (pH = 7.4): 3.6113846
• Log P: 3.6119788
• 摩尔折射率: 107.2931 cm^3
• 极化性: 39.922493 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.55
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3