2-(adamantan-1-yl)-4-hydroxy-N-(piperidin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 850932
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(c3nc(c(C(=O)NCC4CNCCC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCC1CCCNC1
• InChI: InChI=1S/C21H30N4O2/c26-18(23-11-13-2-1-3-22-10-13)17-12-24-20(25-19(17)27)21-7-14-4-15(8-21)6-16(5-14)9-21/h12-16,22H,1-11H2,(H,23,26)(H,24,25,27)
• InChIKey: ZOOYQECABIFBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-(piperidin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-(piperidin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(piperidin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.960681
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.13587467
• LogD (pH = 7.4): 0.51558024
• Log P: 2.8145018
• 摩尔折射率: 104.2364 cm^3
• 极化性: 39.992508 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4