4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)morpholine-2-carboxamide

• ChemBase编号: 582164
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c(N2CC(C(=O)N)OCC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: NC(=O)C1OCCN(C1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C17H21N5O2S/c1-11-4-2-3-5-12(11)10-25-17-20-14(18)8-15(21-17)22-6-7-24-13(9-22)16(19)23/h2-5,8,13H,6-7,9-10H2,1H3,(H2,19,23)(H2,18,20,21)
• InChIKey: AXKABEZBUVPKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)morpholine-2-carboxamide
• IUPAC传统名: 4-(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)morpholine-2-carboxamide
• 别名: 4-{6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.931796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9704119
• LogD (pH = 7.4): 2.3160582
• Log P: 2.6233847
• 摩尔折射率: 101.6128 cm^3
• 极化性: 37.485413 Å^3
• 极化表面积: 107.36 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.36
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 5