4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 865081
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(N2C[C@H]3[C@@H](C2)CC=CC3)nc(nc(c1CC=C)C)N
• Canonical SMILES: C=CCc1c(C)nc(nc1N1C[C@@H]2[C@H](C1)CC=CC2)N
• InChI: InChI=1S/C16H22N4/c1-3-6-14-11(2)18-16(17)19-15(14)20-9-12-7-4-5-8-13(12)10-20/h3-5,12-13H,1,6-10H2,2H3,(H2,17,18,19)/t12-,13+
• InChIKey: HQGAXAIHPJOLIN-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-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.98528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2332972
• LogD (pH = 7.4): 2.4636037
• Log P: 3.0312707
• 摩尔折射率: 85.9902 cm^3
• 极化性: 30.894226 Å^3
• 极化表面积: 55.04 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.6
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3