({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 769821
• 分子式: C20H25ClN6O2
• 平均质量: 416.9045
• 单一同位素质量: 416.17275175
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1[nH]ncc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CN(Cc1ccn[nH]1)C)cc(cc2)Cl
• InChI: InChI=1S/C20H25ClN6O2/c1-13-8-26(9-14(2)29-13)20(28)19-17(12-25(3)11-16-6-7-22-24-16)27-10-15(21)4-5-18(27)23-19/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,22,24)/t13-,14+
• InChIKey: YLUZCGIKOTXKNC-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57077515
• LogD (pH = 7.4): 1.4355682
• Log P: 1.4721426
• 摩尔折射率: 113.7508 cm^3
• 极化性: 42.509438 Å^3
• 极化表面积: 78.76 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: 1
• Log P: 1.64
• LOG S: -3.61
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5