N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 719296
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: N(C1c2c(CCC1)cccc2)(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C18H23N3/c1-3-18-19-12-11-15(20-18)13-21(2)17-10-6-8-14-7-4-5-9-16(14)17/h4-5,7,9,11-12,17H,3,6,8,10,13H2,1-2H3
• InChIKey: GUGWNLSYXWTLBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-[(2-ethyl-4-pyrimidinyl)methyl]-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9257702
• LogD (pH = 7.4): 3.580347
• Log P: 3.953701
• 摩尔折射率: 86.7885 cm^3
• 极化性: 33.535362 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.87
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4