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

• ChemBase编号: 546771
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(noc1CNc1nc(nc2c1CCNC2)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Cc1nc(NCc2onc(n2)c2ccc(cc2)C(C)(C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C21H26N6O/c1-13-24-17-11-22-10-9-16(17)20(25-13)23-12-18-26-19(27-28-18)14-5-7-15(8-6-14)21(2,3)4/h5-8,22H,9-12H2,1-4H3,(H,23,24,25)
• InChIKey: ZYQCUONKBWQQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.608557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7761663
• LogD (pH = 7.4): 3.5130105
• Log P: 4.1148434
• 摩尔折射率: 122.5221 cm^3
• 极化性: 41.786015 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.91
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5