N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]pyrazine-2-carboxamide

• ChemBase编号: 583266
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N7O/c27-18(17-12-21-8-9-22-17)24-14-3-4-15(10-14)25-19-23-7-5-16(26-19)13-2-1-6-20-11-13/h1-2,5-9,11-12,14-15H,3-4,10H2,(H,24,27)(H,23,25,26)/t14-,15-/m0/s1
• InChIKey: FDOYEEOIMLYBAD-GJZGRUSLSA-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[(1S,3S)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclopentyl]pyrazine-2-carboxamide
• 别名: N-((1S*,3S*)-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.619666
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.40207028
• LogD (pH = 7.4): 0.4281941
• Log P: 0.42853692
• 摩尔折射率: 100.5945 cm^3
• 极化性: 38.853733 Å^3
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 5