2-tert-butyl-4-hydroxy-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 442700
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(c(C(=O)NCC2CN(CC2)CCCOC)cnc1C(C)(C)C)O
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,3)17-20-11-14(16(24)21-17)15(23)19-10-13-6-8-22(12-13)7-5-9-25-4/h11,13H,5-10,12H2,1-4H3,(H,19,23)(H,20,21,24)
• InChIKey: BJPOTMISLLPJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.137803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0500231
• LogD (pH = 7.4): 0.4339546
• Log P: 2.0915027
• 摩尔折射率: 98.7968 cm^3
• 极化性: 37.358807 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.87
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8