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

• ChemBase编号: 852282
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(c3nc(c(C(=O)NCC4COCCC4)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCC1CCCOC1
• InChI: InChI=1S/C21H29N3O3/c25-18(22-10-13-2-1-3-27-12-13)17-11-23-20(24-19(17)26)21-7-14-4-15(8-21)6-16(5-14)9-21/h11,13-16H,1-10,12H2,(H,22,25)(H,23,24,26)
• InChIKey: HNVYYCCYDMNHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.873034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5014882
• LogD (pH = 7.4): 3.5013494
• Log P: 3.5014913
• 摩尔折射率: 102.5555 cm^3
• 极化性: 39.175713 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4