N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 778699
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(nc2c1cn[nH]2)N)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2Nc1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C16H18N6O/c1-23-10-5-6-11-9(7-10)3-2-4-13(11)19-14-12-8-18-22-15(12)21-16(17)20-14/h5-8,13H,2-4H2,1H3,(H4,17,18,19,20,21,22)
• InChIKey: BRJFEBPZWIPUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC传统名: N4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• 别名: N~4~-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 5.7019224
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2310423
• LogD (pH = 7.4): 1.6059328
• Log P: 2.2129498
• 摩尔折射率: 91.1013 cm^3
• 极化性: 33.13433 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.15
• LOG S: -4.16
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3