1-(5-methoxy-2-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 566444
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN(Cc1ncncc1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1ccncn1)C
• InChI: InChI=1S/C21H30N4O3/c1-24(13-18-7-8-22-16-23-18)12-17-5-6-20(27-2)11-21(17)28-15-19(26)14-25-9-3-4-10-25/h5-8,11,16,19,26H,3-4,9-10,12-15H2,1-2H3
• InChIKey: ISOOVQADGNUYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[methyl(4-pyrimidinylmethyl)amino]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5096653
• LogD (pH = 7.4): -0.24702719
• Log P: 1.2758417
• 摩尔折射率: 109.8044 cm^3
• 极化性: 42.679848 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -0.93
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9