5-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine

• ChemBase编号: 511202
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNc1ncc(cn1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNc1ncc(cn1)C
• InChI: InChI=1S/C15H25N5/c1-13-9-16-14(17-10-13)18-11-15(3-4-15)12-20-7-5-19(2)6-8-20/h9-10H,3-8,11-12H2,1-2H3,(H,16,17,18)
• InChIKey: OIBKWPYXXQDHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• 别名: 5-methyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.25203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5926306
• LogD (pH = 7.4): 0.18024395
• Log P: 1.1483941
• 摩尔折射率: 83.795 cm^3
• 极化性: 31.454966 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.65
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5