{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 542699
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n2c(nc1C)cccc2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C21H29N5O3S/c1-16-19(26-9-5-4-6-20(26)23-16)14-24(2)13-18-12-22-21(25(18)10-11-29-3)30(27,28)15-17-7-8-17/h4-6,9,12,17H,7-8,10-11,13-15H2,1-3H3
• InChIKey: UWHPDIYVCUYUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.1565767
• LogD (pH = 7.4): 0.886675
• Log P: 0.9123473
• 摩尔折射率: 117.6691 cm^3
• 极化性: 45.456676 Å^3
• 极化表面积: 81.73 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: 8
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.13
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 9