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

• ChemBase编号: 527046
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(=O)[nH]c(nc1CNCC2)COc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=c1[nH]c(COc2ccc(cc2)C(C)(C)C)nc2c1CCNC2
• InChI: InChI=1S/C18H23N3O2/c1-18(2,3)12-4-6-13(7-5-12)23-11-16-20-15-10-19-9-8-14(15)17(22)21-16/h4-7,19H,8-11H2,1-3H3,(H,20,21,22)
• InChIKey: DHHXQUAUEWVBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butylphenoxymethyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(4-tert-butylphenoxymethyl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-[(4-tert-butylphenoxy)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: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67847204
• LogD (pH = 7.4): 1.0332209
• Log P: 1.5988787
• 摩尔折射率: 90.3981 cm^3
• 极化性: 34.78596 Å^3
• 极化表面积: 62.72 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: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.52
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4