1-[cyclohexyl(methyl)amino]-3-[2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 435321
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1c(cnc(c1)C)CNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCc1cnc(cn1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-12-26-20(15-25-18)14-24-13-19-8-6-7-11-23(19)29-17-22(28)16-27(2)21-9-4-3-5-10-21/h6-8,11-12,15,21-22,24,28H,3-5,9-10,13-14,16-17H2,1-2H3
• InChIKey: VYIBCDUHBINQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({[(5-methyl-2-pyrazinyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9375997
• LogD (pH = 7.4): -0.43651336
• Log P: 2.0634737
• 摩尔折射率: 115.1331 cm^3
• 极化性: 45.612373 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.26
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 10