4-(pyridin-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-2-amine

• ChemBase编号: 816433
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O1C[C@@H]([C@H](C1)N1CCCC1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H21N5O/c1-2-7-18-13(5-1)14-6-8-19-17(20-14)21-15-11-23-12-16(15)22-9-3-4-10-22/h1-2,5-8,15-16H,3-4,9-12H2,(H,19,20,21)/t15-,16-/m0/s1
• InChIKey: WSHPTQTXIYEPFF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-2-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-2-amine
• 别名: 4-(2-pyridinyl)-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.489411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9300426
• LogD (pH = 7.4): 0.84492314
• Log P: 1.7280289
• 摩尔折射率: 89.0724 cm^3
• 极化性: 35.235527 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 1.87
• LOG S: -1.35
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4