N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 754375
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(c(n(nc1)CCC)C)c1nc(N[C@H]2[C@@H]3C[C@H](C2)CC3)ncc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H25N5/c1-3-8-23-12(2)15(11-20-23)16-6-7-19-18(21-16)22-17-10-13-4-5-14(17)9-13/h6-7,11,13-14,17H,3-5,8-10H2,1-2H3,(H,19,21,22)/t13-,14+,17-/m1/s1
• InChIKey: KVBYLKMCZMYARA-JKIFEVAISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.983335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2814527
• LogD (pH = 7.4): 3.2840614
• Log P: 3.2840948
• 摩尔折射率: 104.5832 cm^3
• 极化性: 36.093746 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.66
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5