4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 711210
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N2CCOCC2)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N1CCOCC1
• InChI: InChI=1S/C15H21N5O/c1-3-6-20-12(2)13(11-17-20)14-4-5-16-15(18-14)19-7-9-21-10-8-19/h4-5,11H,3,6-10H2,1-2H3
• InChIKey: MBGUILXXQBLVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]morpholine
• 别名: 4-[4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.156188
• LogD (pH = 7.4): 2.1578708
• Log P: 2.1578922
• 摩尔折射率: 94.2613 cm^3
• 极化性: 31.976234 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.74
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4