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

• ChemBase编号: 650347
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(CC(COc2cc(CN(Cc3ncncc3)C)ccc2)O)CCOCC1
• Canonical SMILES: CN(Cc1ccncn1)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H28N4O3/c1-23(13-18-5-6-21-16-22-18)12-17-3-2-4-20(11-17)27-15-19(25)14-24-7-9-26-10-8-24/h2-6,11,16,19,25H,7-10,12-15H2,1H3
• InChIKey: YQZGPVCSGMXHFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.524019
• LogD (pH = 7.4): 0.67056197
• Log P: 0.80921507
• 摩尔折射率: 104.8747 cm^3
• 极化性: 40.85541 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.32
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9