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

• ChemBase编号: 451945
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1c(nccc1c1cnccc1)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H18N4/c1-2-14(10-18-6-1)16-5-7-19-17(21-16)20-11-15-9-12-3-4-13(15)8-12/h1-7,10,12-13,15H,8-9,11H2,(H,19,20,21)/t12-,13+,15+/m1/s1
• InChIKey: ASXDLIPVUFNPME-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]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.607741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4079912
• LogD (pH = 7.4): 2.434461
• Log P: 2.434808
• 摩尔折射率: 85.025 cm^3
• 极化性: 32.80242 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.17
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4