methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)amine

• ChemBase编号: 420171
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12n(c(c(n1)C)CN(CC1CCN(Cc3oc(cc3)C)CC1)C)ccs2
• Canonical SMILES: CN(Cc1c(C)nc2n1ccs2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H28N4OS/c1-15-4-5-18(25-15)13-23-8-6-17(7-9-23)12-22(3)14-19-16(2)21-20-24(19)10-11-26-20/h4-5,10-11,17H,6-9,12-14H2,1-3H3
• InChIKey: ACEVKVOZMFEFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.90624
• LogD (pH = 7.4): -0.5609282
• Log P: 2.2577069
• 摩尔折射率: 118.9464 cm^3
• 极化性: 40.85118 Å^3
• 极化表面积: 36.92 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.15
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 6