4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine

• ChemBase编号: 343554
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NC1CCSC1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NC1CSCC1
• InChI: InChI=1S/C15H21N5S/c1-3-7-20-11(2)13(9-17-20)14-4-6-16-15(19-14)18-12-5-8-21-10-12/h4,6,9,12H,3,5,7-8,10H2,1-2H3,(H,16,18,19)
• InChIKey: YCDYSUOEOKQROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-(thiolan-3-yl)pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(tetrahydro-3-thienyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.693059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3753104
• LogD (pH = 7.4): 2.377887
• Log P: 2.3779202
• 摩尔折射率: 100.6937 cm^3
• 极化性: 34.3518 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.52
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5