3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidine

• ChemBase编号: 833225
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H25N5OS/c1-13-16(26-19-21-7-10-24(13)19)18(25)23-8-2-3-15(12-23)17-20-6-9-22(17)11-14-4-5-14/h6,9,14-15H,2-5,7-8,10-12H2,1H3
• InChIKey: WCNLOVIMCVXDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidine
• 别名: 2-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48981196
• LogD (pH = 7.4): 1.2115372
• Log P: 1.2415028
• 摩尔折射率: 105.734 cm^3
• 极化性: 39.551216 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 4