(1S,3R)-3-amino-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 525733
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1c(scc1CNC(=O)[C@@H]1C[C@H](N)CC1)c1ncccn1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C14H17N5OS/c15-10-3-2-9(6-10)13(20)18-7-11-8-21-14(19-11)12-16-4-1-5-17-12/h1,4-5,8-10H,2-3,6-7,15H2,(H,18,20)/t9-,10+/m0/s1
• InChIKey: LQZFISNNJBPBDU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.737201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5493438
• LogD (pH = 7.4): -2.0305915
• Log P: 0.6504861
• 摩尔折射率: 100.6304 cm^3
• 极化性: 30.874853 Å^3
• 极化表面积: 93.79 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.19
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4