6-(methoxymethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

• ChemBase编号: 491924
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(ncnc(c1)COC)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: COCc1ncnc(c1)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C16H19N3O/c1-20-10-13-9-16(18-11-17-13)19-15-8-4-6-12-5-2-3-7-14(12)15/h2-3,5,7,9,11,15H,4,6,8,10H2,1H3,(H,17,18,19)/t15-/m0/s1
• InChIKey: IZROQXXMEAPKDR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.696156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.773168
• LogD (pH = 7.4): 2.7873025
• Log P: 2.7874858
• 摩尔折射率: 81.0689 cm^3
• 极化性: 30.195053 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 3.0
• LOG S: -2.96
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4