1-[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 406039
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-19-17(26)13-6-8-24(10-13)16-14-7-9-23(12(2)25)11-15(14)20-18(21-16)22(3)4/h13H,5-11H2,1-4H3,(H,19,26)
• InChIKey: KMMXJJBJVZTSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[7-acetyl-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.407367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.117904745
• LogD (pH = 7.4): 0.37456268
• Log P: 0.38670906
• 摩尔折射率: 102.5347 cm^3
• 极化性: 37.58835 Å^3
• 极化表面积: 81.67 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: 1
• Log P: 0.12
• LOG S: -3.24
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4