N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 580297
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(ncc(C(=O)NC[C@H]2[C@H]3C=C[C@H](C3)C2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H18N4O/c23-18(22-9-15-7-12-3-4-13(15)6-12)16-10-20-17(21-11-16)14-2-1-5-19-8-14/h1-5,8,10-13,15H,6-7,9H2,(H,22,23)/t12-,13+,15+/m1/s1
• InChIKey: MJPXUPNVRPYFGP-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.095787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6101601
• LogD (pH = 7.4): 1.6183746
• Log P: 1.6184814
• 摩尔折射率: 99.5072 cm^3
• 极化性: 33.790836 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 1.94
• LOG S: -3.09
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4