6-methoxy-N-methyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 493351
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(cc(ncn1)OC)N(CCc1ccncc1)C
• Canonical SMILES: COc1ncnc(c1)N(CCc1ccncc1)C
• InChI: InChI=1S/C13H16N4O/c1-17(8-5-11-3-6-14-7-4-11)12-9-13(18-2)16-10-15-12/h3-4,6-7,9-10H,5,8H2,1-2H3
• InChIKey: ZMCHQUPVLWKGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-methyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.620148
• LogD (pH = 7.4): 1.97768
• Log P: 1.984485
• 摩尔折射率: 71.4518 cm^3
• 极化性: 26.336182 Å^3
• 极化表面积: 51.14 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: 2.14
• LOG S: -1.51
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5