1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 847212
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)N)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)N)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H22N6OS/c21-20-22-8-14(9-23-20)10-26-7-1-2-16(11-26)19(27)25-17-5-3-15(4-6-17)18-12-28-13-24-18/h3-6,8-9,12-13,16H,1-2,7,10-11H2,(H,25,27)(H2,21,22,23)
• InChIKey: MJYCEWQMCUWVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-amino-5-pyrimidinyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 42.87223 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.646801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22594051
• LogD (pH = 7.4): 1.5324678
• Log P: 2.1961808
• 摩尔折射率: 112.3892 cm^3

Provided by Chembridge

• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.98