({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 764414
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(c(n2c(n1)scc2)CN(CCN1CCCCC1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)CCN1CCCCC1
• InChI: InChI=1S/C21H33N5O2S/c1-16-13-25(14-17(2)28-16)20(27)19-18(26-11-12-29-21(26)22-19)15-23(3)9-10-24-7-5-4-6-8-24/h11-12,16-17H,4-10,13-15H2,1-3H3/t16-,17+
• InChIKey: QZORAYIZJBXZRQ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(methyl)[2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4389433
• LogD (pH = 7.4): 0.12622191
• Log P: 1.8221517
• 摩尔折射率: 128.5056 cm^3
• 极化性: 44.740314 Å^3
• 极化表面积: 53.32 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.73
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6