dimethyl[(4-{1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}phenyl)methyl]amine

• ChemBase编号: 729291
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(N2C(c3ccc(CN(C)C)cc3)CCC2)nc(c2c(C)cccc2)cnn1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1c1nncc(n1)c1ccccc1C)C
• InChI: InChI=1S/C23H27N5/c1-17-7-4-5-8-20(17)21-15-24-26-23(25-21)28-14-6-9-22(28)19-12-10-18(11-13-19)16-27(2)3/h4-5,7-8,10-13,15,22H,6,9,14,16H2,1-3H3
• InChIKey: ZHSNZIDWVACELD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3776948
• LogD (pH = 7.4): 3.0080354
• Log P: 4.534727
• 摩尔折射率: 117.1321 cm^3
• 极化性: 44.85806 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.15
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4