1-{2-methyl-4-[3-(2-methylphenyl)piperidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 366543
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C22H28N4O/c1-15-7-4-5-9-19(15)18-8-6-11-26(13-18)22-20-10-12-25(17(3)27)14-21(20)23-16(2)24-22/h4-5,7,9,18H,6,8,10-14H2,1-3H3
• InChIKey: ZYMRSEGYLTUVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[3-(2-methylphenyl)piperidin-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-[3-(2-methylphenyl)piperidin-1-yl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-2-methyl-4-[3-(2-methylphenyl)piperidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4786806
• LogD (pH = 7.4): 3.650035
• Log P: 3.6527252
• 摩尔折射率: 109.4399 cm^3
• 极化性: 40.880253 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2