4-hydroxy-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 464499
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(c(C(=O)NCC2CN(CC2)CCOC)cnc1c1cc(ccc1)C)O
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-3-5-16(10-14)18-21-12-17(20(26)23-18)19(25)22-11-15-6-7-24(13-15)8-9-27-2/h3-5,10,12,15H,6-9,11,13H2,1-2H3,(H,22,25)(H,21,23,26)
• InChIKey: OTHRWPZWPMZVKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.899492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28298926
• LogD (pH = 7.4): 1.4269938
• Log P: 2.8765135
• 摩尔折射率: 116.0569 cm^3
• 极化性: 40.248 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.55
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7