4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 509620
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-12-15(10-20-17(18)21-12)16(23)22-7-4-14(5-8-22)24-11-13-3-2-6-19-9-13/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H2,18,20,21)
• InChIKey: VQYYJISAOCOFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.993759
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26521382
• LogD (pH = 7.4): -0.20390584
• Log P: -0.2030551
• 摩尔折射率: 91.7632 cm^3
• 极化性: 34.00782 Å^3
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.38
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 4