4-cyclopentyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 516088
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1(ncnc1)c1c(CNc2nc(C3CCCC3)ccn2)cccc1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H20N6/c1-2-6-14(5-1)16-9-10-20-18(23-16)21-11-15-7-3-4-8-17(15)24-13-19-12-22-24/h3-4,7-10,12-14H,1-2,5-6,11H2,(H,20,21,23)
• InChIKey: OWHOJMOHROYBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.677606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1124718
• LogD (pH = 7.4): 3.1252103
• Log P: 3.1253753
• 摩尔折射率: 96.2032 cm^3
• 极化性: 35.70566 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.15
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5