1-(1-{2-amino-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: 405611
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2nc(nc3c2CCNC3)N)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)n2c(=O)[nH]c3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C19H23N7O/c20-18-22-15-11-21-8-5-13(15)17(24-18)25-9-6-12(7-10-25)26-16-4-2-1-3-14(16)23-19(26)27/h1-4,12,21H,5-11H2,(H,23,27)(H2,20,22,24)
• InChIKey: IXUKMAOCFGBXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-amino-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-{2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(2-amino-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: 12.898559
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0289873
• LogD (pH = 7.4): 0.6975744
• Log P: 1.3088516
• 摩尔折射率: 106.7199 cm^3
• 极化性: 38.57318 Å^3
• 极化表面积: 99.41 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: 3
• Log P: 0.44
• LOG S: -2.24
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 2