1-[cyclohexyl(methyl)amino]-3-[3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 842020
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1c(nc(cc1C)C)CNCc1cc(OCC(CN(C2CCCCC2)C)O)ccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H36N4O2/c1-18-12-19(2)27-24(26-18)15-25-14-20-8-7-11-23(13-20)30-17-22(29)16-28(3)21-9-5-4-6-10-21/h7-8,11-13,21-22,25,29H,4-6,9-10,14-17H2,1-3H3
• InChIKey: GPEMIEKBOPEVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[3-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[3-({[(4,6-dimethyl-2-pyrimidinyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7291923
• LogD (pH = 7.4): 0.61420023
• Log P: 3.0344775
• 摩尔折射率: 120.7356 cm^3
• 极化性: 47.379723 Å^3
• 极化表面积: 70.51 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: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 10