6-(2-aminoethyl)-N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 497606
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(nc(c1)CCN)C)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H22N6/c1-11-18-12(5-6-16)9-14(19-11)21(13-3-4-13)10-15-17-7-8-20(15)2/h7-9,13H,3-6,10,16H2,1-2H3
• InChIKey: BJKSFXRMLMRAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-cyclopropyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.610026
• LogD (pH = 7.4): -0.88333786
• Log P: 1.2731884
• 摩尔折射率: 83.7417 cm^3
• 极化性: 31.374517 Å^3
• 极化表面积: 72.86 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: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.44
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6