6-ethyl-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidin-4-amine

• ChemBase编号: 424293
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(cc(nc1)CC)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNc1ncnc(c1)CC
• InChI: InChI=1S/C14H23N3O/c1-3-12-8-13(17-11-16-12)15-9-14(10-18-2)6-4-5-7-14/h8,11H,3-7,9-10H2,1-2H3,(H,15,16,17)
• InChIKey: FWVGOXLSRMTBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-N-{[1-(methoxymethyl)cyclopentyl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8209887
• LogD (pH = 7.4): 2.345377
• Log P: 2.358948
• 摩尔折射率: 74.516 cm^3
• 极化性: 27.972937 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.51
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6