N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}cyclopropanamine

• ChemBase编号: 666747
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(c(n2c(n1)scc2)CN(C1CC1)Cc1cn(nc1)C)C(=O)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N6OS/c1-22-11-14(10-20-22)12-24(15-4-5-15)13-16-17(18(26)23-6-2-3-7-23)21-19-25(16)8-9-27-19/h8-11,15H,2-7,12-13H2,1H3
• InChIKey: ICXMVFBLUJKVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22575983
• LogD (pH = 7.4): 1.2975805
• Log P: 1.3621866
• 摩尔折射率: 128.7006 cm^3
• 极化性: 39.64905 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 6