1-[2-methoxy-4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 579938
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: n1n(cc(c1)CCN(Cc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H36N4O3/c1-17(2)25(4)15-20(27)16-29-21-8-7-18(11-22(21)28-6)13-24(3)10-9-19-12-23-26(5)14-19/h7-8,11-12,14,17,20,27H,9-10,13,15-16H2,1-6H3
• InChIKey: DAUHFKWJVUNPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]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[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2446795
• LogD (pH = 7.4): -1.146224
• Log P: 2.201987
• 摩尔折射率: 128.9471 cm^3
• 极化性: 45.53384 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.33
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10