N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 638854
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(CNc2cc(ncn2)C(C)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNc1ncnc(c1)C(C)C
• InChI: InChI=1S/C19H21N5O/c1-13(2)17-9-18(24-12-23-17)22-10-15-5-4-8-20-19(15)25-16-7-6-14(3)21-11-16/h4-9,11-13H,10H2,1-3H3,(H,22,23,24)
• InChIKey: KGPLVECJDXIAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-4-amine
• 别名: 6-isopropyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.7133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4639943
• LogD (pH = 7.4): 2.9965281
• Log P: 3.0071065
• 摩尔折射率: 98.4671 cm^3
• 极化性: 36.850292 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.19
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6