3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 344068
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(cc(ncn1)C1CCN(C(=O)CCc2cc(no2)O)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)N1CCCC1)CCc1onc(c1)O
• InChI: InChI=1S/C19H25N5O3/c25-18-11-15(27-22-18)3-4-19(26)24-9-5-14(6-10-24)16-12-17(21-13-20-16)23-7-1-2-8-23/h11-14H,1-10H2,(H,22,25)
• InChIKey: YGJPIGJDHIMLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 5-(3-oxo-3-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}propyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 6.0093837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5056872
• LogD (pH = 7.4): 0.3640603
• Log P: 1.4858782
• 摩尔折射率: 102.6852 cm^3
• 极化性: 37.76323 Å^3
• 极化表面积: 95.59 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5