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

• ChemBase编号: 380714
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)NC(c1c(OCCC)cccc1)C
• Canonical SMILES: CCCOc1ccccc1C(Nc1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-12-27-20-9-7-6-8-17(20)14(2)22-21-18-10-11-25(16(4)26)13-19(18)23-15(3)24-21/h6-9,14H,5,10-13H2,1-4H3,(H,22,23,24)
• InChIKey: ZVUZGAUZRHUCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[1-(2-propoxyphenyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[1-(2-propoxyphenyl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[1-(2-propoxyphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.709547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7627668
• LogD (pH = 7.4): 2.9539323
• Log P: 2.9570105
• 摩尔折射率: 108.2225 cm^3
• 极化性: 40.59521 Å^3
• 极化表面积: 67.35 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: 3.08
• LOG S: -4.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6