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

• ChemBase编号: 528529
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCCOCc1ccccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCCOCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-23(2)20-21-17-13-24(11-10-16(17)19(26)22-20)18(25)9-6-12-27-14-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,21,22,26)
• InChIKey: PEUKTVKHWZRLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7980281
• LogD (pH = 7.4): 0.8328717
• Log P: 0.84296936
• 摩尔折射率: 104.7245 cm^3
• 极化性: 39.393066 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.49
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7