4-cyclopropyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 331127
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: c1(N2CC(CSC)CCC2)cc(C2CC2)ncn1
• Canonical SMILES: CSCC1CCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H21N3S/c1-18-9-11-3-2-6-17(8-11)14-7-13(12-4-5-12)15-10-16-14/h7,10-12H,2-6,8-9H2,1H3
• InChIKey: QJUWYUHXHKXWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{3-[(methylthio)methyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8021753
• LogD (pH = 7.4): 3.1160147
• Log P: 3.121999
• 摩尔折射率: 78.5782 cm^3
• 极化性: 29.611734 Å^3
• 极化表面积: 29.02 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4