N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 541581
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(c1nc(nc2c1CCNC2)c1ccccc1)C)C
• InChI: InChI=1S/C21H26N6O/c1-14(2)11-19-24-18(26-28-19)13-27(3)21-16-9-10-22-12-17(16)23-20(25-21)15-7-5-4-6-8-15/h4-8,14,22H,9-13H2,1-3H3
• InChIKey: QNTQQGPLWLEFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-phenyl-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: 1
• LogD (pH = 5.5): 1.9981563
• LogD (pH = 7.4): 3.7534955
• Log P: 4.5486145
• 摩尔折射率: 121.8675 cm^3
• 极化性: 41.858288 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.9
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6