5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 582243
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCN(CC2OCCC2)CC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H25N5O2/c26-19(25-10-8-24(9-11-25)15-18-7-4-12-27-18)16-13-21-20(22-14-16)23-17-5-2-1-3-6-17/h1-3,5-6,13-14,18H,4,7-12,15H2,(H,21,22,23)
• InChIKey: XPPZBGINHZFSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: N-phenyl-5-{[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.810745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49129084
• LogD (pH = 7.4): 1.6501951
• Log P: 1.7321483
• 摩尔折射率: 104.3311 cm^3
• 极化性: 39.447468 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.24
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5