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

• ChemBase编号: 450272
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(ncc(CN2CCC(CC2)c2ccncc2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H23N5/c1-2-19-17-20-11-14(12-21-17)13-22-9-5-16(6-10-22)15-3-7-18-8-4-15/h3-4,7-8,11-12,16H,2,5-6,9-10,13H2,1H3,(H,19,20,21)
• InChIKey: BYDPDTBTUZOJLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0302894
• LogD (pH = 7.4): 0.8448916
• Log P: 1.5530211
• 摩尔折射率: 90.7821 cm^3
• 极化性: 33.824665 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: 0.19
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5