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

• ChemBase编号: 599350
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nc2c(c1NCCCOCC)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CCOCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-3-26-12-6-10-21-18-15-8-11-24(14(2)25)13-17(15)22-19(23-18)16-7-4-5-9-20-16/h4-5,7,9H,3,6,8,10-13H2,1-2H3,(H,21,22,23)
• InChIKey: ALLNCWVFUPCWQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.701286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4726293
• LogD (pH = 7.4): 1.4742053
• Log P: 1.4742254
• 摩尔折射率: 112.3706 cm^3
• 极化性: 38.645462 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.38
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7