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

• ChemBase编号: 347264
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(COC)CC
• Canonical SMILES: COCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1)CC
• InChI: InChI=1S/C19H25N5O2/c1-4-15(12-26-3)21-19-16-7-9-24(13(2)25)11-17(16)22-18(23-19)14-6-5-8-20-10-14/h5-6,8,10,15H,4,7,9,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: RKYNGQZYLUMZCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.5839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5454446
• LogD (pH = 7.4): 1.5676857
• Log P: 1.5679762
• 摩尔折射率: 112.0714 cm^3
• 极化性: 38.638786 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: 0.49
• LOG S: -2.21
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6