5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 477160
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1(c(ncc1)C)CCN(Cc1cnc(nc1)NC(C)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)NC(C)C)CCn1ccnc1C
• InChI: InChI=1S/C15H24N6/c1-12(2)19-15-17-9-14(10-18-15)11-20(4)7-8-21-6-5-16-13(21)3/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,17,18,19)
• InChIKey: NHMOIVKUMTZAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)pyrimidin-2-amine
• 别名: N-isopropyl-5-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9772264
• LogD (pH = 7.4): 0.24273717
• Log P: 0.94607097
• 摩尔折射率: 86.9534 cm^3
• 极化性: 32.182957 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.08
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7