2-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 328232
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(cc(n1)C)NCC1CN(CC1)CCOC)c1c(O)cccc1
• Canonical SMILES: COCCN1CCC(C1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H26N4O2/c1-14-11-18(20-12-15-7-8-23(13-15)9-10-25-2)22-19(21-14)16-5-3-4-6-17(16)24/h3-6,11,15,24H,7-10,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: IRFJTCZHTFKXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3404255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.90191156
• LogD (pH = 7.4): 0.8049359
• Log P: 0.96606845
• 摩尔折射率: 111.8259 cm^3
• 极化性: 38.54309 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -0.72
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 7