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

• ChemBase编号: 729013
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1(CC(COc2c(cc(CN(Cc3ncncc3)C)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(Cc1ccncn1)C
• InChI: InChI=1S/C21H30N4O4/c1-24(13-18-5-6-22-16-23-18)12-17-3-4-20(21(11-17)27-2)29-15-19(26)14-25-7-9-28-10-8-25/h3-6,11,16,19,26H,7-10,12-15H2,1-2H3
• InChIKey: HWADHIFGUAYIDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4920554
• LogD (pH = 7.4): 0.5404336
• Log P: 0.65154386
• 摩尔折射率: 111.3379 cm^3
• 极化性: 43.382034 Å^3
• 极化表面积: 80.18 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: 8
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.26
• 极化表面积: 80.18 Å^2
• 可自由旋转的化学键: 9