N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 487113
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(c1c(ncnc1)CCC)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: CCCc1ncncc1C(=O)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-5-16-15(12-19-14-20-16)17(23)21-18(6-3-4-7-18)13-22-8-10-24-11-9-22/h12,14H,2-11,13H2,1H3,(H,21,23)
• InChIKey: CVJQQEUWSWKRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.409383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22266924
• LogD (pH = 7.4): 1.3942841
• Log P: 1.4791411
• 摩尔折射率: 93.9132 cm^3
• 极化性: 36.00757 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.7
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6