5-(3-methoxyphenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 692470
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: N1(c2ncccn2)CC(CNc2nc(c3cc(OC)ccc3)cnn2)CCC1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N7O/c1-28-17-7-2-6-16(11-17)18-13-24-26-19(25-18)23-12-15-5-3-10-27(14-15)20-21-8-4-9-22-20/h2,4,6-9,11,13,15H,3,5,10,12,14H2,1H3,(H,23,25,26)
• InChIKey: ONBDCVUFJHLJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(3-methoxyphenyl)-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.76263
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.26995
• LogD (pH = 7.4): 2.2722638
• Log P: 2.2722936
• 摩尔折射率: 111.2319 cm^3
• 极化性: 41.531326 Å^3
• 极化表面积: 88.95 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.19
• 极化表面积: 88.95 Å^2
• 可自由旋转的化学键: 5