7-{2-methyl-2-[5-methyl-2-(propan-2-yl)phenoxy]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 569900
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(Oc1c(ccc(c1)C)C(C)C)(C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N1CCc2c(C1)nc[nH]c2=O)(C)C)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)15-7-6-14(3)10-18(15)27-21(4,5)20(26)24-9-8-16-17(11-24)22-12-23-19(16)25/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,22,23,25)
• InChIKey: ZXWSIQBCQIOSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-methyl-2-[5-methyl-2-(propan-2-yl)phenoxy]propanoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2-isopropyl-5-methylphenoxy)-2-methylpropanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[2-(2-isopropyl-5-methylphenoxy)-2-methylpropanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7318406
• LogD (pH = 7.4): 2.727758
• Log P: 2.7319028
• 摩尔折射率: 105.2468 cm^3
• 极化性: 39.92347 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.95
• LOG S: -4.41
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4