2-amino-6-cyclopentyl-5-methyl-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 357095
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(sc(c2c(c(nc(c2C)C2CCCC2)N)C#N)cn1)N1CCCC1
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(s1)N1CCCC1)C)C1CCCC1
• InChI: InChI=1S/C19H23N5S/c1-12-16(15-11-22-19(25-15)24-8-4-5-9-24)14(10-20)18(21)23-17(12)13-6-2-3-7-13/h11,13H,2-9H2,1H3,(H2,21,23)
• InChIKey: HMUGLQRZIYEDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopentyl-5-methyl-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopentyl-5-methyl-4-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopentyl-5-methyl-4-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.188377
• LogD (pH = 7.4): 4.1916995
• Log P: 4.191742
• 摩尔折射率: 102.4421 cm^3
• 极化性: 39.069393 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.26
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3