2-(adamantan-1-yl)-4-hydroxy-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 560247
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(c3nc(c(C(=O)NCC[C@H]4NCCC4)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C21H30N4O2/c26-18(23-5-3-16-2-1-4-22-16)17-12-24-20(25-19(17)27)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-16,22H,1-11H2,(H,23,26)(H,24,25,27)/t13?,14?,15?,16-,21?/m0/s1
• InChIKey: BZEUBLDWXZSUJF-IIFATDLDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-4-hydroxy-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(adamantan-1-yl)-4-hydroxy-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(1-adamantyl)-4-hydroxy-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.722158
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.15092635
• LogD (pH = 7.4): 0.024398394
• Log P: 2.6012194
• 摩尔折射率: 104.1618 cm^3
• 极化性: 39.992508 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5