1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 334339
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-12-4-5-14(11-20-12)26-18(16(24)25)6-8-23(9-7-18)15-10-13(2)21-17(19-3)22-15/h4-5,10-11H,6-9H2,1-3H3,(H,24,25)(H,19,21,22)
• InChIKey: ROJPTLLAPOERBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.181751
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0661929
• LogD (pH = 7.4): -0.97733015
• Log P: -0.9156632
• 摩尔折射率: 98.7389 cm^3
• 极化性: 36.43904 Å^3
• 极化表面积: 100.47 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.38
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 5