4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[(2S)-oxolan-2-ylmethyl]pyrimidin-2-amine

• ChemBase编号: 372636
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: n1(ncc(c1)c1nc(ncc1)NC[C@H]1OCCC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)c1ccnc(n1)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H18ClN5O/c19-15-5-1-2-6-17(15)24-12-13(10-22-24)16-7-8-20-18(23-16)21-11-14-4-3-9-25-14/h1-2,5-8,10,12,14H,3-4,9,11H2,(H,20,21,23)/t14-/m0/s1
• InChIKey: NQVBPRJKCRLMPG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[(2S)-oxolan-2-ylmethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-[(2S)-oxolan-2-ylmethyl]pyrimidin-2-amine
• 别名: 4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.5294285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3406372
• LogD (pH = 7.4): 3.3428
• Log P: 3.3428276
• 摩尔折射率: 99.0475 cm^3
• 极化性: 38.759228 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5