3-methyl-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]but-2-en-1-one

• ChemBase编号: 330865
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C=C(C)C)CC2)N1CCCC1
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)C
• InChI: InChI=1S/C17H24N4O/c1-12(2)10-16(22)21-9-6-14-15(11-21)18-13(3)19-17(14)20-7-4-5-8-20/h10H,4-9,11H2,1-3H3
• InChIKey: NTYORNMTDQUHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]but-2-en-1-one
• IUPAC传统名: 3-methyl-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]but-2-en-1-one
• 别名: 2-methyl-7-(3-methylbut-2-enoyl)-4-pyrrolidin-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): 2.3678582
• LogD (pH = 7.4): 2.5408278
• Log P: 2.5435493
• 摩尔折射率: 89.8343 cm^3
• 极化性: 33.04146 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: 1.3
• LOG S: -2.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2