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

• ChemBase编号: 538934
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1nncc(n1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H27N5O2/c1-23(13-15-8-9-24(14-15)10-11-25-2)19-21-18(12-20-22-19)16-4-6-17(26-3)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3
• InChIKey: GKQZFHSCYUMTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• 别名: N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3249676
• LogD (pH = 7.4): 0.34642988
• Log P: 1.7696192
• 摩尔折射率: 104.8004 cm^3
• 极化性: 40.32885 Å^3
• 极化表面积: 63.61 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: 0
• Log P: 2.64
• LOG S: -1.57
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 6