N-[1-(methoxymethyl)cyclopentyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 665396
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)18-14-16-8-12(9-17-14)13(20)19-15(10-21-3)6-4-5-7-15/h8-9,11H,4-7,10H2,1-3H3,(H,19,20)(H,16,17,18)
• InChIKey: WPJWWTLTEJEXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[1-(methoxymethyl)cyclopentyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[1-(methoxymethyl)cyclopentyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.866102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.280411
• LogD (pH = 7.4): 1.2804928
• Log P: 1.280494
• 摩尔折射率: 83.3509 cm^3
• 极化性: 30.915232 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.08
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6