N-[(1R,2S)-2-phenylcyclopropyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 462152
• 分子式: C16H16F3N3
• 平均质量: 307.3135496
• 单一同位素质量: 307.12963219
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N[C@@H]1C[C@H]1c1ccccc1)(F)F
• InChI: InChI=1S/C16H16F3N3/c17-16(18,19)8-6-12-7-9-20-15(21-12)22-14-10-13(14)11-4-2-1-3-5-11/h1-5,7,9,13-14H,6,8,10H2,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: XXSMCMJUPVRYTF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclopropyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(1R,2S)-2-phenylcyclopropyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[(1R*,2S*)-2-phenylcyclopropyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.042944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6177902
• LogD (pH = 7.4): 3.6320915
• Log P: 3.6322773
• 摩尔折射率: 79.2426 cm^3
• 极化性: 28.649733 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.11
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 5