({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 753991
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1c2c(cncc2)ccc1)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)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H27N5O2S/c1-16-12-28(13-17(2)31-16)23(30)22-21(29-9-10-32-24(29)26-22)15-27(3)14-19-6-4-5-18-11-25-8-7-20(18)19/h4-11,16-17H,12-15H2,1-3H3/t16-,17+
• InChIKey: ZZVYYBLZPMWENI-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)(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23912527
• LogD (pH = 7.4): 2.0047956
• Log P: 2.4494185
• 摩尔折射率: 137.2504 cm^3
• 极化性: 49.06964 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.1
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5