2-cyclopropyl-5-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 640053
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(C(=O)N2CCC(Nc3ncccn3)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C17H20N6O2/c24-15-13(10-20-14(22-15)11-2-3-11)16(25)23-8-4-12(5-9-23)21-17-18-6-1-7-19-17/h1,6-7,10-12H,2-5,8-9H2,(H,18,19,21)(H,20,22,24)
• InChIKey: SMZJBUYNKPIVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[4-(pyrimidin-2-ylamino)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.891575
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5505339
• LogD (pH = 7.4): 1.5535808
• Log P: 1.553758
• 摩尔折射率: 94.2372 cm^3
• 极化性: 34.188404 Å^3
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.57
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4