N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 819577
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)NCC(Cc2cscc2)CO)cnc(nc1)c1ccncc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H18N4O2S/c23-11-14(7-13-3-6-25-12-13)8-22-18(24)16-9-20-17(21-10-16)15-1-4-19-5-2-15/h1-6,9-10,12,14,23H,7-8,11H2,(H,22,24)
• InChIKey: BUDPBFCUTITVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.136533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3531203
• LogD (pH = 7.4): 1.3550498
• Log P: 1.3550752
• 摩尔折射率: 107.3275 cm^3
• 极化性: 36.99647 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7