5-(2,6-dimethoxyphenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 853386
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCN1CCC(C1)c1ccccc1)OC
• InChI: InChI=1S/C23H27N5O2/c1-29-20-9-6-10-21(30-2)22(20)19-15-25-27-23(26-19)24-12-14-28-13-11-18(16-28)17-7-4-3-5-8-17/h3-10,15,18H,11-14,16H2,1-2H3,(H,24,26,27)
• InChIKey: IQKFPLNNZZBAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.421022
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.28311116
• LogD (pH = 7.4): 1.3554655
• Log P: 2.8624816
• 摩尔折射率: 120.5427 cm^3
• 极化性: 46.168526 Å^3
• 极化表面积: 72.4 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: 3.38
• LOG S: -4.44
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 6