2-(adamantan-1-yl)-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 746558
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C12(c3nc(c(C(=O)NCCCSC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CSCCCNC(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3O2S/c1-25-4-2-3-20-16(23)15-11-21-18(22-17(15)24)19-8-12-5-13(9-19)7-14(6-12)10-19/h11-14H,2-10H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: CKCCEGCDVAKLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-[3-(methylthio)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.873417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0783997
• LogD (pH = 7.4): 4.078261
• Log P: 4.0784025
• 摩尔折射率: 101.1981 cm^3
• 极化性: 38.57488 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.76
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6