N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 707528
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N(C1c2c(CCC1)cccc2)(Cc1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C18H23N3O/c1-21(12-14-10-19-18(13-22-2)20-11-14)17-9-5-7-15-6-3-4-8-16(15)17/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3
• InChIKey: XVYQFDOKNWWOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24569508
• LogD (pH = 7.4): 2.036782
• Log P: 2.916051
• 摩尔折射率: 89.1372 cm^3
• 极化性: 34.276936 Å^3
• 极化表面积: 38.25 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: 2.38
• LOG S: -2.39
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5