5-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 842732
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(ncc(CN(Cc2c(OC)cccc2)Cc2cnccc2)cn1)NC(C)C
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C22H27N5O/c1-17(2)26-22-24-12-19(13-25-22)15-27(14-18-7-6-10-23-11-18)16-20-8-4-5-9-21(20)28-3/h4-13,17H,14-16H2,1-3H3,(H,24,25,26)
• InChIKey: BRFAEUHGRYIXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrimidin-2-amine
• 别名: N-isopropyl-5-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9327976
• LogD (pH = 7.4): 2.936141
• Log P: 2.989682
• 摩尔折射率: 114.1037 cm^3
• 极化性: 43.061314 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.23
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 9