N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 342421
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CCn2ncnc2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1)CCn1cncn1
• InChI: InChI=1S/C19H22N8O/c28-18(6-9-27-13-21-12-23-27)24-15-3-4-16(10-15)25-19-22-8-5-17(26-19)14-2-1-7-20-11-14/h1-2,5,7-8,11-13,15-16H,3-4,6,9-10H2,(H,24,28)(H,22,25,26)/t15-,16-/m0/s1
• InChIKey: REPIVKQHIZNPIG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-((1S*,3S*)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.711233
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2500756
• LogD (pH = 7.4): 0.27643937
• Log P: 0.276785
• 摩尔折射率: 116.8856 cm^3
• 极化性: 40.46817 Å^3
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.7
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 7