[(3R,5R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 534590
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)nc(nc2c1CCC2)N
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C18H29N5O2/c19-18-20-16-3-1-2-15(16)17(21-18)23-10-13(8-14(11-23)12-24)9-22-4-6-25-7-5-22/h13-14,24H,1-12H2,(H2,19,20,21)/t13-,14-/m1/s1
• InChIKey: GJPMUZGPIHBICF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.427759
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7544277
• LogD (pH = 7.4): 0.13017286
• Log P: 0.7640125
• 摩尔折射率: 100.1145 cm^3
• 极化性: 37.110477 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -0.91
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4