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

• ChemBase编号: 671262
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H21N5O2/c1-12-15(9-20-17(18)21-12)16(23)22-8-4-6-14(10-22)24-11-13-5-2-3-7-19-13/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H2,18,20,21)
• InChIKey: RLNSHNJKLGUPLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.991698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32567367
• LogD (pH = 7.4): 0.33569092
• Log P: 0.33581972
• 摩尔折射率: 91.0202 cm^3
• 极化性: 34.0089 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: -0.33
• LOG S: -1.32
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 4