2-(adamantan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 775937
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(c3nc(c(C(=O)NCC4OCCOC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCC1COCCO1
• InChI: InChI=1S/C20H27N3O4/c24-17(21-9-15-11-26-1-2-27-15)16-10-22-19(23-18(16)25)20-6-12-3-13(7-20)5-14(4-12)8-20/h10,12-15H,1-9,11H2,(H,21,24)(H,22,23,25)
• InChIKey: JHKSSIKPJMDQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(1,4-dioxan-2-ylmethyl)-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-N-(1,4-dioxan-2-ylmethyl)-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.870312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7627094
• LogD (pH = 7.4): 2.7625697
• Log P: 2.7627125
• 摩尔折射率: 99.149 cm^3
• 极化性: 38.06484 Å^3
• 极化表面积: 93.57 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: 2.01
• LOG S: -3.64
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4