N-ethyl-5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 781466
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(Cc2cnc(nc2)NCC)C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1Cc1cnc(nc1)NCC
• InChI: InChI=1S/C16H28N4O/c1-3-17-16-18-11-14(12-19-16)13-20-9-5-4-7-15(20)8-6-10-21-2/h11-12,15H,3-10,13H2,1-2H3,(H,17,18,19)
• InChIKey: URZHSTYFUQIUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(3-methoxypropyl)-1-piperidinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0171405
• LogD (pH = 7.4): 0.7130797
• Log P: 1.9399844
• 摩尔折射率: 88.5191 cm^3
• 极化性: 33.262314 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.73
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8