(5-methyl-7-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

• ChemBase编号: 490946
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(c(ncn1)Oc1c(nccc1)C)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C21H22N4O2/c1-12-7-15-9-16(10-22)26-20(15)17(8-12)19-13(2)21(25-11-24-19)27-18-5-4-6-23-14(18)3/h4-8,11,16H,9-10,22H2,1-3H3
• InChIKey: XRNZSXZYYVOXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-7-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• IUPAC传统名: (5-methyl-7-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine
• 别名: 1-(5-methyl-7-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2,3-dihydro-1-benzofuran-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0383523
• LogD (pH = 7.4): 1.3783599
• Log P: 3.2630968
• 摩尔折射率: 103.9506 cm^3
• 极化性: 41.151012 Å^3
• 极化表面积: 83.15 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.74
• 极化表面积: 83.15 Å^2
• 可自由旋转的化学键: 4