N-ethyl-5-[3-(phenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 360673
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(COc2ccccc2)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)COc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-2-20-19-21-11-16(12-22-19)18(24)23-10-6-7-15(13-23)14-25-17-8-4-3-5-9-17/h3-5,8-9,11-12,15H,2,6-7,10,13-14H2,1H3,(H,20,21,22)
• InChIKey: HRDOVSCZJCQQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[3-(phenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[3-(phenoxymethyl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[3-(phenoxymethyl)-1-piperidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.321884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0103812
• LogD (pH = 7.4): 2.0104675
• Log P: 2.0104687
• 摩尔折射率: 99.1859 cm^3
• 极化性: 36.792873 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6