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

• ChemBase编号: 369320
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(c(cn1)C(NC(=O)NCC=C)C)C)N1CCCCCCC1
• Canonical SMILES: C=CCNC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C18H29N5O/c1-4-10-19-18(24)22-15(3)16-13-20-17(21-14(16)2)23-11-8-6-5-7-9-12-23/h4,13,15H,1,5-12H2,2-3H3,(H2,19,22,24)
• InChIKey: MCQJMNHGVHHCCJ-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-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N'-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.551694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.681315
• LogD (pH = 7.4): 2.6898987
• Log P: 2.6900094
• 摩尔折射率: 98.1045 cm^3
• 极化性: 36.752357 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.45
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5