(3R,4R)-3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-4-ol

• ChemBase编号: 351975
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(cc1N[C@H]1[C@@H](CCNC1)O)c1ccccc1)cc(n2)C
• Canonical SMILES: O[C@@H]1CCNC[C@H]1Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-12-9-17-20-14(13-5-3-2-4-6-13)10-18(23(17)22-12)21-15-11-19-8-7-16(15)24/h2-6,9-10,15-16,19,21,24H,7-8,11H2,1H3/t15-,16-/m1/s1
• InChIKey: GDWRVEYTMSUEQS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidin-4-ol
• 别名: (3R*,4R*)-3-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.508905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6985496
• LogD (pH = 7.4): -0.21645835
• Log P: 1.3329511
• 摩尔折射率: 103.8299 cm^3
• 极化性: 36.86814 Å^3
• 极化表面积: 74.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.1
• 极化表面积: 74.48 Å^2
• 可自由旋转的化学键: 3