2-(adamantan-1-yl)-4-hydroxy-N-{[1-(methoxymethyl)cyclopropyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 663653
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(c3nc(c(C(=O)NCC4(CC4)COC)cn3)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COCC1(CNC(=O)c2cnc(nc2O)C23CC4CC(C3)CC(C2)C4)CC1
• InChI: InChI=1S/C21H29N3O3/c1-27-12-20(2-3-20)11-23-17(25)16-10-22-19(24-18(16)26)21-7-13-4-14(8-21)6-15(5-13)9-21/h10,13-15H,2-9,11-12H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: QBDHKNFVHYDQHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.872709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6135097
• LogD (pH = 7.4): 3.613371
• Log P: 3.6135128
• 摩尔折射率: 102.2268 cm^3
• 极化性: 39.175713 Å^3

Provided by Chembridge

• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.19