9-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 317969
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H21N5O2/c27-19-16-6-1-4-14-7-11-25(18(14)16)13-17(19)20(28)24-15-5-2-10-26(12-15)21-22-8-3-9-23-21/h1,3-4,6,8-9,13,15H,2,5,7,10-12H2,(H,24,28)
• InChIKey: YSWAPPBPNIVUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: 9-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: 6-oxo-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.958161
• LogD (pH = 7.4): 1.9603049
• Log P: 1.9603323
• 摩尔折射率: 107.6954 cm^3
• 极化性: 39.432228 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.36
• LOG S: -3.1
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3