1-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-ethylurea

• ChemBase编号: 634438
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(c(cn1)C(NC(=O)NCC)C)C)N1CCCCCCC1
• Canonical SMILES: CCNC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-4-18-17(23)21-14(3)15-12-19-16(20-13(15)2)22-10-8-6-5-7-9-11-22/h12,14H,4-11H2,1-3H3,(H2,18,21,23)
• InChIKey: AZUAUTXGMUHZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-ethylurea
• IUPAC传统名: 1-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-ethylurea
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.616816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.306873
• LogD (pH = 7.4): 2.3154569
• Log P: 2.3155675
• 摩尔折射率: 93.6904 cm^3
• 极化性: 35.155178 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.31
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3