4-cyclobutyl-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

• ChemBase编号: 692703
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC1(CC1)Cn1nccc1
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2cccn2)nc(c1)C1CCC1
• InChI: InChI=1S/C17H23N5/c1-13-10-15(14-4-2-5-14)21-16(20-13)18-11-17(6-7-17)12-22-9-3-8-19-22/h3,8-10,14H,2,4-7,11-12H2,1H3,(H,18,20,21)
• InChIKey: UYMPLXFYEZWEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.817658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.397748
• LogD (pH = 7.4): 2.4846632
• Log P: 2.4858947
• 摩尔折射率: 98.8602 cm^3
• 极化性: 32.80096 Å^3
• 极化表面积: 55.63 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: 2.69
• LOG S: -3.67
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6