2-(3-methoxyphenoxymethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 745032
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c(=O)[nH]c(nc1CNCC2)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O3/c1-20-10-3-2-4-11(7-10)21-9-14-17-13-8-16-6-5-12(13)15(19)18-14/h2-4,7,16H,5-6,8-9H2,1H3,(H,17,18,19)
• InChIKey: OSKAMOMTLDHEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.014671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3811996
• LogD (pH = 7.4): -0.66950667
• Log P: -0.10384887
• 摩尔折射率: 78.1954 cm^3
• 极化性: 30.032545 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.71
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4