5-(2,6-dimethoxyphenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 367961
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCC1(CCCC1)N1CCCCC1)OC
• InChI: InChI=1S/C22H31N5O2/c1-28-18-9-8-10-19(29-2)20(18)17-15-24-26-21(25-17)23-16-22(11-4-5-12-22)27-13-6-3-7-14-27/h8-10,15H,3-7,11-14,16H2,1-2H3,(H,23,25,26)
• InChIKey: YGDXONBMWJBIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.199219
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2972225
• LogD (pH = 7.4): 0.99138546
• Log P: 3.086744
• 摩尔折射率: 116.8799 cm^3
• 极化性: 45.122746 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.38
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 5