1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 330157
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(nc(cc(n1)C)C)CCNCc1c(cc(cc1)OC)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H34N4O3/c1-17-12-18(2)26-23(25-17)8-9-24-14-19-6-7-21(29-3)13-22(19)30-16-20(28)15-27-10-4-5-11-27/h6-7,12-13,20,24,28H,4-5,8-11,14-16H2,1-3H3
• InChIKey: MGNOTZPJTGYTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[2-({[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}methyl)-5-methoxyphenoxy]-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079118
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.469094
• LogD (pH = 7.4): -1.1164069
• Log P: 1.7077456
• 摩尔折射率: 118.425 cm^3
• 极化性: 46.132805 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.17
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10