2-[(5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine

• ChemBase编号: 829244
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(Sc2ncccn2)oc(CN2C(Cn3nccc3)CCC2)cc1
• Canonical SMILES: C1CN(C(C1)Cn1cccn1)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C17H19N5OS/c1-4-14(12-22-11-3-9-20-22)21(10-1)13-15-5-6-16(23-15)24-17-18-7-2-8-19-17/h2-3,5-9,11,14H,1,4,10,12-13H2
• InChIKey: JCYNFVWFDUWPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine
• IUPAC传统名: 2-[(5-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)sulfanyl]pyrimidine
• 别名: 2-[(5-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-2-furyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37538472
• LogD (pH = 7.4): 2.1174111
• Log P: 2.7033508
• 摩尔折射率: 105.7429 cm^3
• 极化性: 36.245033 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 2.42
• LOG S: -2.75
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6