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

• ChemBase编号: 457029
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCc1ccncc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1ccncc1
• InChI: InChI=1S/C21H31N3O3/c1-16(2)24(3)14-19(25)15-27-21-11-18(5-6-20(21)26-4)13-23-12-17-7-9-22-10-8-17/h5-11,16,19,23,25H,12-15H2,1-4H3
• InChIKey: HJOUCSNSTJIWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(pyridin-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-5-{[(pyridin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[(4-pyridinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.267666
• LogD (pH = 7.4): -1.1586648
• Log P: 1.8847454
• 摩尔折射率: 107.8371 cm^3
• 极化性: 42.46033 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.04
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9