4-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 569452
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: n1c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)cc(nc1N)OC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1cc(OC)nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C20H33N5O3/c1-26-14-20-5-3-16(24-7-9-28-10-8-24)11-15(20)4-6-25(13-20)17-12-18(27-2)23-19(21)22-17/h12,15-16H,3-11,13-14H2,1-2H3,(H2,21,22,23)/t15-,16-,20+/m1/s1
• InChIKey: LNRPKVQYLYANJB-QINHECLXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-methoxy-6-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.354769
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0495288
• LogD (pH = 7.4): 0.92199963
• Log P: 1.8105364
• 摩尔折射率: 110.8443 cm^3
• 极化性: 41.707947 Å^3
• 极化表面积: 85.97 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: 1
• Log P: 1.34
• LOG S: -2.19
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 5