2-amino-4-cyclopropyl-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 725751
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(c(cc(nc1N)c1scc(c1)CN1CCCC1)C1CC1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CC1)c1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H20N4S/c19-9-15-14(13-3-4-13)8-16(21-18(15)20)17-7-12(11-23-17)10-22-5-1-2-6-22/h7-8,11,13H,1-6,10H2,(H2,20,21)
• InChIKey: PRXLWLXGCBENJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-cyclopropyl-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-cyclopropyl-6-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-4-cyclopropyl-6-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.421726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1193048
• LogD (pH = 7.4): 1.7169425
• Log P: 3.3159025
• 摩尔折射率: 94.763 cm^3
• 极化性: 36.743927 Å^3
• 极化表面积: 65.94 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.05
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 4