2-(adamantan-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 628879
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C12(c3nc(c(C(=O)NCc4n[nH]c5c4CCC5)cn3)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H27N5O2/c28-19(23-11-18-15-2-1-3-17(15)26-27-18)16-10-24-21(25-20(16)29)22-7-12-4-13(8-22)6-14(5-12)9-22/h10,12-14H,1-9,11H2,(H,23,28)(H,26,27)(H,24,25,29)
• InChIKey: HAOAFVSVJOSKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.862123
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.9847417
• LogD (pH = 7.4): 3.9847107
• Log P: 3.9848576
• 摩尔折射率: 110.0513 cm^3
• 极化性: 41.04664 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: 3.61
• LOG S: -5.15
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4