5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 333850
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(ncc(CN(Cc2ncccc2)CC(C)C)cn1)NC(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1cnc(nc1)NC(C)C)C
• InChI: InChI=1S/C18H27N5/c1-14(2)11-23(13-17-7-5-6-8-19-17)12-16-9-20-18(21-10-16)22-15(3)4/h5-10,14-15H,11-13H2,1-4H3,(H,20,21,22)
• InChIKey: WWQNCXCWLCETGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyrimidin-2-amine
• 别名: 5-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-N-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97875255
• LogD (pH = 7.4): 2.5073965
• Log P: 2.748655
• 摩尔折射率: 96.2499 cm^3
• 极化性: 36.479744 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -1.65
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 8