(3R)-1-[(1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 562720
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(c2nc(ccn2)NC)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)n1nnc(c1)CN1CC[C@H](C1)O
• InChI: InChI=1S/C17H26N8O/c1-18-16-2-6-19-17(20-16)24-8-3-14(4-9-24)25-11-13(21-22-25)10-23-7-5-15(26)12-23/h2,6,11,14-15,26H,3-5,7-10,12H2,1H3,(H,18,19,20)/t15-/m1/s1
• InChIKey: ILIJHZWATQDPEZ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[(1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3R)-1-[(1-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4638276
• LogD (pH = 7.4): -0.20646375
• Log P: 0.0416362
• 摩尔折射率: 113.265 cm^3
• 极化性: 37.239372 Å^3
• 极化表面积: 95.23 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: 6
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.08
• 极化表面积: 95.23 Å^2
• 可自由旋转的化学键: 5