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

• ChemBase编号: 691801
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1nncc(n1)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H27N5O/c1-26(15-17-10-11-27(16-17)12-13-28-2)22-24-21(14-23-25-22)20-9-5-7-18-6-3-4-8-19(18)20/h3-9,14,17H,10-13,15-16H2,1-2H3
• InChIKey: DXJPINOHNSJLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• 别名: N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methyl-5-(1-naphthyl)-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): -0.17736028
• LogD (pH = 7.4): 1.4942368
• Log P: 2.9167674
• 摩尔折射率: 114.7874 cm^3
• 极化性: 45.391502 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: 3.75
• LOG S: -2.84
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6