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

• ChemBase编号: 673620
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H19N7O/c27-18(17-2-1-8-22-26-17)23-14-3-4-15(12-14)24-19-21-11-7-16(25-19)13-5-9-20-10-6-13/h1-2,5-11,14-15H,3-4,12H2,(H,23,27)(H,21,24,25)/t14-,15-/m0/s1
• InChIKey: CPQUUPZGEJVDAY-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.684228
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6439402
• LogD (pH = 7.4): 0.66614956
• Log P: 0.6664394
• 摩尔折射率: 102.6147 cm^3
• 极化性: 38.85972 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: -0.13
• LOG S: -3.03
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 5