N,N-dimethyl-5-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 465603
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(ncc(cn1)CN(CCCc1n(ccn1)C)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N(C)C)CCCc1nccn1C
• InChI: InChI=1S/C15H24N6/c1-19(2)15-17-10-13(11-18-15)12-20(3)8-5-6-14-16-7-9-21(14)4/h7,9-11H,5-6,8,12H2,1-4H3
• InChIKey: GJNHNDPXYIHMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4604335
• LogD (pH = 7.4): -0.082412265
• Log P: 1.2064817
• 摩尔折射率: 86.8851 cm^3
• 极化性: 32.182484 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.01
• LOG S: -1.16
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7