3-{[(2-methyl-1H-imidazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol

• ChemBase编号: 625234
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: n1c(c[nH]c1C)CN(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1c[nH]c(n1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C14H21N3OS/c1-11-4-5-14(19-11)10-17(6-3-7-18)9-13-8-15-12(2)16-13/h4-5,8,18H,3,6-7,9-10H2,1-2H3,(H,15,16)
• InChIKey: VHUFAYDDARJVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methyl-1H-imidazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• IUPAC传统名: 3-{[(2-methyl-1H-imidazol-4-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}propan-1-ol
• 别名: 3-{[(2-methyl-1H-imidazol-4-yl)methyl][(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 13.44105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.253946
• LogD (pH = 7.4): 1.2596594
• Log P: 1.6537822
• 摩尔折射率: 79.1905 cm^3
• 极化性: 30.264353 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -1.91
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7