N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine

• ChemBase编号: 361031
• 分子式: C26H29N5
• 平均质量: 411.54196
• 单一同位素质量: 411.24229595
• SMILES: C(#Cc1ccc(CN2CC(N(CCc3ncccc3)C)CCC2)cc1)c1cncnc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)C#Cc1cncnc1)CCc1ccccn1
• InChI: InChI=1S/C26H29N5/c1-30(16-13-25-5-2-3-14-29-25)26-6-4-15-31(20-26)19-23-10-7-22(8-11-23)9-12-24-17-27-21-28-18-24/h2-3,5,7-8,10-11,14,17-18,21,26H,4,6,13,15-16,19-20H2,1H3
• InChIKey: BQACMCMANQORMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16712113
• LogD (pH = 7.4): 1.4616925
• Log P: 3.421696
• 摩尔折射率: 120.9648 cm^3
• 极化性: 48.25581 Å^3

Provided by Chembridge

• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.42