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

• ChemBase编号: 615205
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H20N4O/c24-18(23-12-14-6-4-5-7-15(14)13-23)16-10-20-19(21-11-16)22-17-8-2-1-3-9-17/h1-5,8-11,14-15H,6-7,12-13H2,(H,20,21,22)/t14-,15+
• InChIKey: QATROOSKJDDKQT-GASCZTMLSA-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-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-N-phenyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.812067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6656673
• LogD (pH = 7.4): 2.6656709
• Log P: 2.6656725
• 摩尔折射率: 95.0269 cm^3
• 极化性: 35.137962 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3