N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 776814
• 分子式: C12H13ClN4O
• 平均质量: 264.71082
• 单一同位素质量: 264.07778874
• SMILES: c1(cc(ncn1)OC)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C12H13ClN4O/c1-17(7-9-4-3-5-14-12(9)13)10-6-11(18-2)16-8-15-10/h3-6,8H,7H2,1-2H3
• InChIKey: YEUDWLSFCQCYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine
• 别名: N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.451533
• LogD (pH = 7.4): 2.5191107
• Log P: 2.5200458
• 摩尔折射率: 72.5629 cm^3
• 极化性: 26.53439 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.36
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4