7-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 657049
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C1Cc3c(OC1)c(OC)ccc3)CC2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H21N3O4/c1-11-20-15-9-22(7-6-14(15)18(23)21-11)19(24)13-8-12-4-3-5-16(25-2)17(12)26-10-13/h3-5,13H,6-10H2,1-2H3,(H,20,21,23)
• InChIKey: DYBMARCUNVECGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24801944
• LogD (pH = 7.4): 0.24234875
• Log P: 0.24809541
• 摩尔折射率: 95.6732 cm^3
• 极化性: 36.376965 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.07
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 2