N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 591446
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc2n(c1CNC1c3c(CCC1)cccc3)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC1CCCc3c1cccc3)ccs2)N1CCCC1
• InChI: InChI=1S/C21H24N4OS/c26-20(24-10-3-4-11-24)19-18(25-12-13-27-21(25)23-19)14-22-17-9-5-7-15-6-1-2-8-16(15)17/h1-2,6,8,12-13,17,22H,3-5,7,9-11,14H2
• InChIKey: ADIUYRUZVPVWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5227308
• LogD (pH = 7.4): 2.2551017
• Log P: 3.074507
• 摩尔折射率: 119.4731 cm^3
• 极化性: 40.96727 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.48
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4