(butan-2-yl)({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 421384
• 分子式: C19H23ClN4
• 平均质量: 342.86572
• 单一同位素质量: 342.16112444
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1c(C)nc2n1cc(Cl)cc2)Cc1ccncc1)C
• InChI: InChI=1S/C19H23ClN4/c1-4-14(2)23(11-16-7-9-21-10-8-16)13-18-15(3)22-19-6-5-17(20)12-24(18)19/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: JVAQTNGDMFPCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16869439
• LogD (pH = 7.4): 2.0837855
• Log P: 3.159068
• 摩尔折射率: 99.9 cm^3
• 极化性: 38.18886 Å^3
• 极化表面积: 33.43 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.48
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 6