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

• ChemBase编号: 389485
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N(CC1CN(CC(C)C)CC1)C
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N(CC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)12-25-10-9-16(14-25)13-24(3)20-22-19(11-21-23-20)17-5-7-18(26-4)8-6-17/h5-8,11,15-16H,9-10,12-14H2,1-4H3
• InChIKey: CTMPIRGSLCLVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,4-triazin-3-amine
• 别名: N-[(1-isobutyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37115175
• LogD (pH = 7.4): 0.727186
• Log P: 3.0608978
• 摩尔折射率: 107.5011 cm^3
• 极化性: 41.495773 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.83
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5