4,6-dimethyl-2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 605861
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c12n(c(c(n1)C)CN1CCN(c3c(c(cc(n3)C)C)C#N)CC1)ccs2
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCN(CC1)Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C19H22N6S/c1-13-10-14(2)21-18(16(13)11-20)24-6-4-23(5-7-24)12-17-15(3)22-19-25(17)8-9-26-19/h8-10H,4-7,12H2,1-3H3
• InChIKey: DBPGMNGCYYAJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3947095
• LogD (pH = 7.4): 2.3552594
• Log P: 2.4019315
• 摩尔折射率: 116.5836 cm^3
• 极化性: 38.942 Å^3
• 极化表面积: 60.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.19
• 极化表面积: 60.46 Å^2
• 可自由旋转的化学键: 3