2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine

• ChemBase编号: 454727
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H22N6/c1-3-17(15-20-8-1)18-4-10-21-19(23-18)24-12-5-16(6-13-24)7-14-25-11-2-9-22-25/h1-4,8-11,15-16H,5-7,12-14H2
• InChIKey: NGBRNNQMXHIESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-4-(pyridin-3-yl)pyrimidine
• 别名: 2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6917284
• LogD (pH = 7.4): 2.7166004
• Log P: 2.7169268
• 摩尔折射率: 109.6246 cm^3
• 极化性: 38.228676 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.59
• LOG S: -4.71
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5