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

• ChemBase编号: 699676
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCCC1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C22H29N5O/c28-21(17-5-3-1-2-4-6-17)25-18-7-8-19(15-18)26-22-24-14-11-20(27-22)16-9-12-23-13-10-16/h9-14,17-19H,1-8,15H2,(H,25,28)(H,24,26,27)/t18-,19-/m0/s1
• InChIKey: QFWNXAZGKZHBKV-OALUTQOASA-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]cycloheptanecarboxamide
• IUPAC传统名: N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]cycloheptanecarboxamide
• 别名: N-((1S*,3S*)-3-{[4-(4-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.938721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.159429
• LogD (pH = 7.4): 3.1816382
• Log P: 3.181928
• 摩尔折射率: 110.413 cm^3
• 极化性: 43.42959 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.21
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5