N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 667879
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(ncc(C(=O)N[C@H]2[C@H](O)CNCC2)cn1)N1CCOCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H21N5O3/c20-12-9-15-2-1-11(12)18-13(21)10-7-16-14(17-8-10)19-3-5-22-6-4-19/h7-8,11-12,15,20H,1-6,9H2,(H,18,21)/t11-,12-/m1/s1
• InChIKey: GRTIMZGOOAVMRO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.63716
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.511457
• LogD (pH = 7.4): -3.341945
• Log P: -1.3541553
• 摩尔折射率: 81.4 cm^3
• 极化性: 30.554071 Å^3
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.18
• LOG S: -1.74
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 3