methyl[(3-methylpyridin-4-yl)methyl]{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 346117
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: c1(n(c(cn1)CN(Cc1c(cncc1)C)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C20H30N4O3S/c1-4-10-28(25,26)20-22-12-18(24(20)15-19-6-5-9-27-19)14-23(3)13-17-7-8-21-11-16(17)2/h7-8,11-12,19H,4-6,9-10,13-15H2,1-3H3
• InChIKey: VIVYBYUYNIAIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl]{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-4-pyridinyl)-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5791435
• LogD (pH = 7.4): 1.9278914
• Log P: 1.934739
• 摩尔折射率: 110.7478 cm^3
• 极化性: 43.432114 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -0.54
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7