2-{2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 854643
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1c(sc2c1CCC2)CCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H17N5O2S/c24-17(25)11-4-7-19-14(10-11)12-5-8-20-18(23-12)21-9-6-16-22-13-2-1-3-15(13)26-16/h4-5,7-8,10H,1-3,6,9H2,(H,24,25)(H,20,21,23)
• InChIKey: BHTMGDSSZYHKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.9316547
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.86211824
• LogD (pH = 7.4): -0.57695377
• Log P: 2.0513077
• 摩尔折射率: 98.5965 cm^3
• 极化性: 37.689583 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.39
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6