1-cyclopentyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 519204
• 分子式: C22H29N7O3
• 平均质量: 439.51076
• 单一同位素质量: 439.23318782
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H29N7O3/c30-20-15-28(12-13-29(20)17-4-1-2-5-17)21(31)18-16-32-19(25-18)14-26-8-10-27(11-9-26)22-23-6-3-7-24-22/h3,6-7,16-17H,1-2,4-5,8-15H2
• InChIKey: GESIQBMDLZIMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.415552
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.23834828
• LogD (pH = 7.4): 0.40601215
• Log P: 0.40862837
• 摩尔折射率: 118.4402 cm^3
• 极化性: 44.500935 Å^3
• 极化表面积: 98.91 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: 7
• 质子供体: 0
• Log P: 0.2
• LOG S: -1.44
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5