{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase编号: 640587
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ncncc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccncn1
• InChI: InChI=1S/C19H27N5O3S/c1-23(10-16-6-7-20-14-22-16)11-17-9-21-19(28(25,26)13-15-4-5-15)24(17)12-18-3-2-8-27-18/h6-7,9,14-15,18H,2-5,8,10-13H2,1H3
• InChIKey: HIZBDSBICCQPSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6817161
• LogD (pH = 7.4): 0.697987
• Log P: 0.69819844
• 摩尔折射率: 106.675 cm^3
• 极化性: 41.9183 Å^3
• 极化表面积: 90.21 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: 8
• 质子供体: 0
• Log P: 0.11
• LOG S: -0.15
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 9