N,N-dimethyl-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 589601
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H21N5O2/c1-21(2)15-5-4-13(12-20-15)16(23)22-10-6-14(7-11-22)24-17-18-8-3-9-19-17/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3
• InChIKey: QSHNWHZJDMKKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0629736
• LogD (pH = 7.4): 1.1621193
• Log P: 1.1635541
• 摩尔折射率: 92.1095 cm^3
• 极化性: 34.078175 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 0.75
• LOG S: -2.23
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4