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

• ChemBase编号: 355170
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N(CC(COc1c(cc(CN(Cc2ncncc2)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(Cc1ccncn1)C
• InChI: InChI=1S/C21H32N4O3/c1-16(2)25(4)13-19(26)14-28-20-7-6-17(10-21(20)27-5)11-24(3)12-18-8-9-22-15-23-18/h6-10,15-16,19,26H,11-14H2,1-5H3
• InChIKey: KXUZYYHVWPRGCD-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-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(4-pyrimidinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.75239
• LogD (pH = 7.4): -0.27393207
• Log P: 1.6434273
• 摩尔折射率: 111.4308 cm^3
• 极化性: 43.40925 Å^3
• 极化表面积: 70.95 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: 1
• Log P: 1.06
• LOG S: -1.09
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9