[(3R,5R)-1-[4-(methylamino)pyrimidin-2-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 492899
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nc(ccn1)NC)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)c1nccc(n1)NC
• InChI: InChI=1S/C16H27N5O/c1-17-15-4-5-18-16(19-15)21-10-13(8-14(11-21)12-22)9-20-6-2-3-7-20/h4-5,13-14,22H,2-3,6-12H2,1H3,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: UUHVJQLNDIZQDK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[4-(methylamino)pyrimidin-2-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-[4-(methylamino)pyrimidin-2-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[4-(methylamino)-2-pyrimidinyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.689462
• LogD (pH = 7.4): -1.3749207
• Log P: 0.808413
• 摩尔折射率: 91.617 cm^3
• 极化性: 33.603237 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.13
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5