2-methyl-7-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 690035
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1oc(cc1)CN1CCC(CC1)C)CC2
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-5-8-23(9-6-13)11-15-3-4-18(27-15)20(26)24-10-7-16-17(12-24)21-14(2)22-19(16)25/h3-4,13H,5-12H2,1-2H3,(H,21,22,25)
• InChIKey: XQIDETMVDHSLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.245355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0071573
• LogD (pH = 7.4): -0.25400126
• Log P: 0.20465772
• 摩尔折射率: 103.5082 cm^3
• 极化性: 38.716225 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.1
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3