7-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 843465
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C)C)CC
• InChI: InChI=1S/C19H26N4O3/c1-5-22(6-2)10-14-9-16(12(3)26-14)19(25)23-8-7-15-17(11-23)20-13(4)21-18(15)24/h9H,5-8,10-11H2,1-4H3,(H,20,21,24)
• InChIKey: HBSYJXUILJQLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.25817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3274214
• LogD (pH = 7.4): -0.55921775
• Log P: 0.04056068
• 摩尔折射率: 101.587 cm^3
• 极化性: 37.524075 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5