2-(morpholin-4-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 535590
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(ncc(C(=O)NCC2CN(CC2)C(C)C)cn1)N1CCOCC1
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C17H27N5O2/c1-13(2)22-4-3-14(12-22)9-18-16(23)15-10-19-17(20-11-15)21-5-7-24-8-6-21/h10-11,13-14H,3-9,12H2,1-2H3,(H,18,23)
• InChIKey: QZYLOPDSFBJWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8441262
• LogD (pH = 7.4): -1.5880913
• Log P: 0.55015916
• 摩尔折射率: 94.8832 cm^3
• 极化性: 35.39532 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.5
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5