N-(morpholin-2-ylmethyl)-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 701351
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(C(=O)NCC2OCCNC2)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCC1CNCCO1
• InChI: InChI=1S/C13H20N4O2/c1-2-3-12-11(8-15-9-17-12)13(18)16-7-10-6-14-4-5-19-10/h8-10,14H,2-7H2,1H3,(H,16,18)
• InChIKey: DFDVMAOQVFGQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(morpholin-2-ylmethyl)-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-(morpholin-2-ylmethyl)-4-propylpyrimidine-5-carboxamide
• 别名: N-(morpholin-2-ylmethyl)-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.16715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.823995
• LogD (pH = 7.4): -1.1148002
• Log P: -0.1226103
• 摩尔折射率: 71.9859 cm^3
• 极化性: 27.54663 Å^3
• 极化表面积: 76.14 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: 2
• Log P: -0.73
• LOG S: -1.81
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5