1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 715569
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(CC1)NCCc1nccnc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C22H26N6/c1-17-24-10-6-22(27-17)18-3-2-4-21(15-18)28-13-7-19(8-14-28)25-9-5-20-16-23-11-12-26-20/h2-4,6,10-12,15-16,19,25H,5,7-9,13-14H2,1H3
• InChIKey: GHYOTIYSDWYYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-[3-(2-methyl-4-pyrimidinyl)phenyl]-N-[2-(2-pyrazinyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.285408
• LogD (pH = 7.4): -0.23273349
• Log P: 2.0355992
• 摩尔折射率: 111.1719 cm^3
• 极化性: 43.839252 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.28
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6