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

• ChemBase编号: 588094
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(c1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-12-9-21-17(13(2)19(12)27-6)10-24(5)20-16-7-8-25(15(4)26)11-18(16)22-14(3)23-20/h9H,7-8,10-11H2,1-6H3
• InChIKey: RARBBFTXENFVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,2-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1352364
• LogD (pH = 7.4): 2.2142973
• Log P: 2.2742715
• 摩尔折射率: 106.1692 cm^3
• 极化性: 39.55487 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4