N-(propan-2-yl)-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 430354
• 分子式: C17H29N5S
• 平均质量: 335.51066
• 单一同位素质量: 335.21436695
• SMILES: c1(ncc(CN2CCC(N3CCSCC3)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C17H29N5S/c1-14(2)20-17-18-11-15(12-19-17)13-21-5-3-16(4-6-21)22-7-9-23-10-8-22/h11-12,14,16H,3-10,13H2,1-2H3,(H,18,19,20)
• InChIKey: AYGLWYSBKMJIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-isopropyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.652516
• LogD (pH = 7.4): -0.57363915
• Log P: 1.3040442
• 摩尔折射率: 101.3834 cm^3
• 极化性: 38.27503 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 1.56
• LOG S: -1.97
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5