{2-methyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}methanamine

• ChemBase编号: 795666
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(nc(nc(c1)CN)C)N1CCC(N2CCCC2)CC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C15H25N5/c1-12-17-13(11-16)10-15(18-12)20-8-4-14(5-9-20)19-6-2-3-7-19/h10,14H,2-9,11,16H2,1H3
• InChIKey: PBXVBYFRELOKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-methyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}methanamine
• IUPAC传统名: {2-methyl-6-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl}methanamine
• 别名: 1-[2-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2280583
• LogD (pH = 7.4): -2.3409896
• Log P: 1.0839733
• 摩尔折射率: 83.0321 cm^3
• 极化性: 31.447086 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -0.37
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3