N,N-dimethyl-5-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 337771
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(c2CN(c3c4Cc5c(OCc4ncn3)cccc5)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C21H22N6O2/c1-26(2)21(28)19-15-10-27(8-7-16(15)24-25-19)20-14-9-13-5-3-4-6-18(13)29-11-17(14)22-12-23-20/h3-6,12H,7-11H2,1-2H3,(H,24,25)
• InChIKey: XCEYIRSUYGTHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.930902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.956935
• LogD (pH = 7.4): 1.9614275
• Log P: 1.9627469
• 摩尔折射率: 111.7945 cm^3
• 极化性: 40.482006 Å^3
• 极化表面积: 87.24 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: -0.24
• LOG S: -3.15
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2