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

• ChemBase编号: 331556
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC(COC)C
• Canonical SMILES: COCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-12(11-25-3)20-18-15-6-9-23(13(2)24)10-16(15)21-17(22-18)14-4-7-19-8-5-14/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,20,21,22)
• InChIKey: CIOJKFUUAQWVFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.791248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0460478
• LogD (pH = 7.4): 1.0743945
• Log P: 1.0747672
• 摩尔折射率: 107.5474 cm^3
• 极化性: 36.797325 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.8
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5