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

• ChemBase编号: 601516
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(nc2c(c1NCc1cc3[nH]c(=O)[nH]c3cc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1ccc2c(c1)[nH]c(=O)[nH]2)N(C)C
• InChI: InChI=1S/C19H23N7O2/c1-11(27)26-7-6-13-16(10-26)21-18(25(2)3)24-17(13)20-9-12-4-5-14-15(8-12)23-19(28)22-14/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21,24)(H2,22,23,28)
• InChIKey: UEBNPLSSMWKFOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.705027
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5264354
• LogD (pH = 7.4): 1.07533
• Log P: 1.0900891
• 摩尔折射率: 111.7549 cm^3
• 极化性: 39.08469 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.58
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 4