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

• ChemBase编号: 345237
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(nc(nc1NCCCOc1cnccc1)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCOc1cccnc1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-21-17-12-23(14(2)24)9-6-16(17)18(22-13)20-8-4-10-25-15-5-3-7-19-11-15/h3,5,7,11H,4,6,8-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: ZNBJXLCXTYYDDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.796944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32414186
• LogD (pH = 7.4): 0.60717934
• Log P: 0.61169785
• 摩尔折射率: 96.716 cm^3
• 极化性: 36.035553 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.79
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6