N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 413156
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(N2CCN(CC(=O)N(Cc3ccncc3)CCCO)CC2)ncccn1
• Canonical SMILES: OCCCN(C(=O)CN1CCN(CC1)c1ncccn1)Cc1ccncc1
• InChI: InChI=1S/C19H26N6O2/c26-14-2-9-25(15-17-3-7-20-8-4-17)18(27)16-23-10-12-24(13-11-23)19-21-5-1-6-22-19/h1,3-8,26H,2,9-16H2
• InChIKey: OFGXIENCCMHLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-(3-hydroxypropyl)-N-(4-pyridinylmethyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0576913
• LogD (pH = 7.4): -0.34022948
• Log P: -0.32126385
• 摩尔折射率: 104.4606 cm^3
• 极化性: 39.42521 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.98
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8