4-cyclopentyl-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 606714
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(n(cnn1)C)CN(c1nc(C2CCCC2)ccn1)C
• Canonical SMILES: CN(c1nccc(n1)C1CCCC1)Cc1nncn1C
• InChI: InChI=1S/C14H20N6/c1-19(9-13-18-16-10-20(13)2)14-15-8-7-12(17-14)11-5-3-4-6-11/h7-8,10-11H,3-6,9H2,1-2H3
• InChIKey: FFPHZINAZLOHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5707971
• LogD (pH = 7.4): 1.5791553
• Log P: 1.579263
• 摩尔折射率: 80.2969 cm^3
• 极化性: 29.058392 Å^3
• 极化表面积: 59.73 Å^2