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

• ChemBase编号: 722805
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(nc2c(c1NCCCn1c(ncc1)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCn1ccnc1C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-13-19-8-11-24(13)9-5-7-20-17-15-6-10-25(14(2)26)12-16(15)21-18(22-17)23(3)4/h8,11H,5-7,9-10,12H2,1-4H3,(H,20,21,22)
• InChIKey: BVQCUYLLBFOJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[3-(2-methyl-1H-imidazol-1-yl)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-(2-methylimidazol-1-yl)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-(2-methyl-1H-imidazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.951067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3204957
• LogD (pH = 7.4): 0.022332054
• Log P: 0.28340387
• 摩尔折射率: 104.4521 cm^3
• 极化性: 37.817028 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: 1.33
• LOG S: -2.94
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6