5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 327885
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H22N4O/c1-11-14(8-17-16(18-11)19(2)3)15(21)20-9-12-6-4-5-7-13(12)10-20/h4-5,8,12-13H,6-7,9-10H2,1-3H3/t12-,13+
• InChIKey: JSLFFBOGQSDQQH-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4641907
• LogD (pH = 7.4): 1.4651486
• Log P: 1.4651608
• 摩尔折射率: 85.5608 cm^3
• 极化性: 30.998232 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.99
• LOG S: -2.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2