4-cyclopentyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 438308
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(C2CCCC2)ccn1)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(c1nccc(n1)C1CCCC1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-24(19-21-10-8-17(22-19)14-5-2-3-6-14)13-16-11-18(23-25-16)15-7-4-9-20-12-15/h4,7-12,14H,2-3,5-6,13H2,1H3
• InChIKey: QLCQVVNPHPLEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.436768
• LogD (pH = 7.4): 3.4609776
• Log P: 3.461292
• 摩尔折射率: 96.829 cm^3
• 极化性: 37.394073 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.18
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5