2-amino-4-[2-methoxy-5-oxo-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl]-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile

• ChemBase编号: 532440
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12C(=O)N(Cc1nc(c(c1c(c(nc3c1CCCCC3)N)C#N)c2)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1c1c2CCCCCc2nc(c1C#N)N)C(C)C
• InChI: InChI=1S/C22H25N5O2/c1-12(2)27-11-18-14(22(27)28)9-15(21(26-18)29-3)19-13-7-5-4-6-8-17(13)25-20(24)16(19)10-23/h9,12H,4-8,11H2,1-3H3,(H2,24,25)
• InChIKey: NJANPDNLMKRCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-methoxy-5-oxo-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl]-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{6-isopropyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(6-isopropyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.006972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9132621
• LogD (pH = 7.4): 2.9182892
• Log P: 2.9183538
• 摩尔折射率: 112.1236 cm^3
• 极化性: 42.773235 Å^3
• 极化表面积: 105.13 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: 1
• Log P: 3.91
• LOG S: -5.66
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 3