N-[(1R,3R)-3-aminocyclopentyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 552940
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: c1(c(nc(s1)NCC)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N[C@@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C12H20N4OS/c1-3-14-12-15-7(2)10(18-12)11(17)16-9-5-4-8(13)6-9/h8-9H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1
• InChIKey: SPAVYJXUXIIIJO-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.446619
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.74666
• LogD (pH = 7.4): -2.1973307
• Log P: 0.27230817
• 摩尔折射率: 73.7294 cm^3
• 极化性: 27.570759 Å^3
• 极化表面积: 80.04 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: 3
• 质子供体: 3
• Log P: 0.01
• LOG S: -2.48
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4