N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 364507
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(c1nncc(n1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H23N5/c1-24-11-5-8-18(24)14-25(2)20-22-19(13-21-23-20)17-10-9-15-6-3-4-7-16(15)12-17/h3-4,6-7,9-10,12-13,18H,5,8,11,14H2,1-2H3
• InChIKey: UYHHDXZKHDQBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• 别名: N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-5-(2-naphthyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27178907
• LogD (pH = 7.4): 1.9446782
• Log P: 3.3635569
• 摩尔折射率: 103.4049 cm^3
• 极化性: 41.0536 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.06
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4