1-(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 626242
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2c3c(ncn2)CNCC3)CC1
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)c1ncnc3c1CCNC3)cccc2
• InChI: InChI=1S/C19H22N6O/c26-19-23-15-3-1-2-4-17(15)25(19)13-6-9-24(10-7-13)18-14-5-8-20-11-16(14)21-12-22-18/h1-4,12-13,20H,5-11H2,(H,23,26)
• InChIKey: WTBRJZAMIASVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8234557
• LogD (pH = 7.4): 0.8919954
• Log P: 1.4589915
• 摩尔折射率: 102.0735 cm^3
• 极化性: 37.426056 Å^3
• 极化表面积: 73.39 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.35
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2