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

• ChemBase编号: 332445
• 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)N(C1CCCCC1)C
• Canonical SMILES: CCNC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C17H29N5O/c1-5-18-17(23)21-13(3)15-11-19-16(20-12(15)2)22(4)14-9-7-6-8-10-14/h11,13-14H,5-10H2,1-4H3,(H2,18,21,23)
• InChIKey: GREWLXFPVAOYNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6168165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3666391
• LogD (pH = 7.4): 2.3752239
• Log P: 2.3753345
• 摩尔折射率: 93.3606 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -5.59
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4