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

• ChemBase编号: 722176
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(nc2c(c1NCc1n(cnc1)CC(C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C19H29N7O/c1-13(2)10-26-12-20-8-15(26)9-21-18-16-6-7-25(14(3)27)11-17(16)22-19(23-18)24(4)5/h8,12-13H,6-7,9-11H2,1-5H3,(H,21,22,23)
• InChIKey: GPBCAPNLXSMTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.632986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15696232
• LogD (pH = 7.4): 1.1405208
• Log P: 1.187436
• 摩尔折射率: 109.2913 cm^3
• 极化性: 39.72622 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6