2-[(propan-2-yl)amino]-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 342762
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C18H29N5OS/c1-13(2)21-18-19-11-14(12-20-18)17(24)22-15-3-7-23(8-4-15)16-5-9-25-10-6-16/h11-13,15-16H,3-10H2,1-2H3,(H,22,24)(H,19,20,21)
• InChIKey: MRVYJFOUOIQBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(propan-2-yl)amino]-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.792995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4212182
• LogD (pH = 7.4): -1.0428501
• Log P: 0.9284653
• 摩尔折射率: 105.9088 cm^3
• 极化性: 39.589497 Å^3
• 极化表面积: 70.15 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: 0.95
• LOG S: -2.66
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5