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

• ChemBase编号: 859461
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(nc2c(c1NCCCNc1cnccc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCNc1cccnc1)N(C)C
• InChI: InChI=1S/C19H27N7O/c1-14(27)26-11-7-16-17(13-26)23-19(25(2)3)24-18(16)22-10-5-9-21-15-6-4-8-20-12-15/h4,6,8,12,21H,5,7,9-11,13H2,1-3H3,(H,22,23,24)
• InChIKey: DZJGBJAHWSRNIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.97252
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5900539
• LogD (pH = 7.4): 0.2877482
• Log P: 0.3102388
• 摩尔折射率: 110.1968 cm^3
• 极化性: 39.550766 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7