(1S,3R)-3-amino-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 771405
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H20N4O2/c1-8-6-12(18)17-11(16-8)4-5-15-13(19)9-2-3-10(14)7-9/h6,9-10H,2-5,7,14H2,1H3,(H,15,19)(H,16,17,18)/t9-,10+/m0/s1
• InChIKey: DEXFPDXUQDHZKR-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.204193
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.013775
• LogD (pH = 7.4): -3.3737204
• Log P: -1.7885653
• 摩尔折射率: 72.5999 cm^3
• 极化性: 27.669247 Å^3
• 极化表面积: 96.58 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: 4
• 质子供体: 3
• Log P: -1.34
• LOG S: -1.29
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 4