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

• ChemBase编号: 699657
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(ncc(cn1)CN(CC1N(C)CCCC1)C)N(CC(=O)O)C
• Canonical SMILES: CN(CC1CCCCN1C)Cc1cnc(nc1)N(CC(=O)O)C
• InChI: InChI=1S/C16H27N5O2/c1-19(11-14-6-4-5-7-20(14)2)10-13-8-17-16(18-9-13)21(3)12-15(22)23/h8-9,14H,4-7,10-12H2,1-3H3,(H,22,23)
• InChIKey: PKMVJIFKCZEPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9567015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6477445
• LogD (pH = 7.4): -1.5521139
• Log P: -1.5514761
• 摩尔折射率: 91.5555 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: 1.53
• LOG S: -4.92
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7