4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 386950
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(N2C[C@H]3[C@@H](C2)CC=CC3)cc(nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H23N5O/c17-16-18-14(20-5-7-22-8-6-20)9-15(19-16)21-10-12-3-1-2-4-13(12)11-21/h1-2,9,12-13H,3-8,10-11H2,(H2,17,18,19)/t12-,13+
• InChIKey: KKZVDLZNOFXKDQ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.029795
• LogD (pH = 7.4): 2.184694
• Log P: 2.2853308
• 摩尔折射率: 90.928 cm^3
• 极化性: 32.32053 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.73
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 2