N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 443601
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(C(=O)NCC2(CCNC2)O)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C13H20N4O2/c1-2-3-11-10(6-15-9-17-11)12(18)16-8-13(19)4-5-14-7-13/h6,9,14,19H,2-5,7-8H2,1H3,(H,16,18)
• InChIKey: KMDOXSZIDXNQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-4-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.105465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0153546
• LogD (pH = 7.4): -3.6083484
• Log P: -0.78200835
• 摩尔折射率: 71.9897 cm^3
• 极化性: 27.476202 Å^3
• 极化表面积: 87.14 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: 3
• Log P: -0.64
• LOG S: -1.89
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5