N,N-dimethyl-5-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 850353
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(N(C)C)ccc(CN2CCC(Oc3ncccn3)CC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C17H23N5O/c1-21(2)16-5-4-14(12-20-16)13-22-10-6-15(7-11-22)23-17-18-8-3-9-19-17/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3
• InChIKey: CIVPEJOBRAJTIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.38990733
• LogD (pH = 7.4): 1.3330628
• Log P: 1.8069584
• 摩尔折射率: 91.7804 cm^3
• 极化性: 34.584717 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.71
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5