N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 355895
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: c1(N[C@@H]2[C@@H](N3CCCCC3)COC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N[C@H]1COC[C@@H]1N1CCCCC1)(F)F
• InChI: InChI=1S/C16H23F3N4O/c17-16(18,19)6-4-12-5-7-20-15(21-12)22-13-10-24-11-14(13)23-8-2-1-3-9-23/h5,7,13-14H,1-4,6,8-11H2,(H,20,21,22)/t13-,14-/m0/s1
• InChIKey: CMGAWYZGKMPYFR-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.018150525
• LogD (pH = 7.4): 1.7768769
• Log P: 2.4379802
• 摩尔折射率: 86.0408 cm^3
• 极化性: 31.762571 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.32
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5