2-(adamantan-1-yl)-4-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 480786
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)N(Cc2sccc2)C)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)Cc1cccs1
• InChI: InChI=1S/C21H25N3O2S/c1-24(12-16-3-2-4-27-16)19(26)17-11-22-20(23-18(17)25)21-8-13-5-14(9-21)7-15(6-13)10-21/h2-4,11,13-15H,5-10,12H2,1H3,(H,22,23,25)
• InChIKey: JVCJJYPLPJSNRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.864278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9861817
• LogD (pH = 7.4): 4.9860396
• Log P: 4.9861846
• 摩尔折射率: 105.76 cm^3
• 极化性: 40.085926 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.55
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4