2-{[(cyclopropylmethyl)(propyl)amino]methyl}-4-(3,6-dimethylpyrazin-2-yl)phenol

• ChemBase编号: 381702
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(nc(cnc1C)C)c1cc(CN(CC2CC2)CCC)c(cc1)O
• Canonical SMILES: CCCN(Cc1cc(ccc1O)c1nc(C)cnc1C)CC1CC1
• InChI: InChI=1S/C20H27N3O/c1-4-9-23(12-16-5-6-16)13-18-10-17(7-8-19(18)24)20-15(3)21-11-14(2)22-20/h7-8,10-11,16,24H,4-6,9,12-13H2,1-3H3
• InChIKey: XHZNPULSSNSNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(cyclopropylmethyl)(propyl)amino]methyl}-4-(3,6-dimethylpyrazin-2-yl)phenol
• IUPAC传统名: 2-{[(cyclopropylmethyl)(propyl)amino]methyl}-4-(3,6-dimethylpyrazin-2-yl)phenol
• 别名: 2-{[(cyclopropylmethyl)(propyl)amino]methyl}-4-(3,6-dimethyl-2-pyrazinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.363153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.078244716
• LogD (pH = 7.4): 1.4792048
• Log P: 1.7472671
• 摩尔折射率: 97.4296 cm^3
• 极化性: 39.193596 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.51
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5