2-(adamantan-1-yl)-4-hydroxy-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 722034
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(c3nc(c(C(=O)NCc4n[nH]c(c4)C)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C20H25N5O2/c1-11-2-15(25-24-11)9-21-17(26)16-10-22-19(23-18(16)27)20-6-12-3-13(7-20)5-14(4-12)8-20/h2,10,12-14H,3-9H2,1H3,(H,21,26)(H,24,25)(H,22,23,27)
• InChIKey: SKTDTMJRBQCIPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.862397
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4621077
• LogD (pH = 7.4): 3.4621284
• Log P: 3.462276
• 摩尔折射率: 102.2883 cm^3
• 极化性: 38.172783 Å^3
• 极化表面积: 103.79 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: 2.95
• LOG S: -4.4
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4