2-{methyl[5-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetic acid

• ChemBase编号: 844993
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(ncc(cn1)CN(CC1CN(CCC1)C)C)N(CC(=O)O)C
• Canonical SMILES: CN(Cc1cnc(nc1)N(CC(=O)O)C)CC1CCCN(C1)C
• InChI: InChI=1S/C16H27N5O2/c1-19-6-4-5-13(9-19)10-20(2)11-14-7-17-16(18-8-14)21(3)12-15(22)23/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23)
• InChIKey: DRCMYRUMLGYTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[5-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetic acid
• IUPAC传统名: {methyl[5-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)pyrimidin-2-yl]amino}acetic acid
• 别名: N-methyl-N-[5-({methyl[(1-methylpiperidin-3-yl)methyl]amino}methyl)pyrimidin-2-yl]glycine

理论计算性质

JChem

• Acid pKa: 2.966525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4633698
• LogD (pH = 7.4): -2.094976
• Log P: -1.9955771
• 摩尔折射率: 91.8945 cm^3
• 极化性: 34.61956 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.72
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7