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

• ChemBase编号: 442501
• 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)(Oc3c(nccc3)C)CC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-12-11-15(22-17(19-3)21-12)23-9-6-18(7-10-23,16(24)25)26-14-5-4-8-20-13(14)2/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,24,25)(H,19,21,22)
• InChIKey: NYCTYDOXVVVHEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.7389 cm^3
• 极化性: 36.440166 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
• Acid pKa: 3.193593
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.2154381
• LogD (pH = 7.4): -0.97716063
• Log P: -0.92128336

Provided by Chembridge

• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.38