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

• ChemBase编号: 717350
• 分子式: C19H25N7OS
• 平均质量: 399.5131
• 单一同位素质量: 399.18412946
• SMILES: c1(c2sccc2ncn1)N1CCC(Cn2nnc(c2)CN2C[C@@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H25N7OS/c27-16-3-5-24(12-16)10-15-11-26(23-22-15)9-14-1-6-25(7-2-14)19-18-17(4-8-28-18)20-13-21-19/h4,8,11,13-14,16,27H,1-3,5-7,9-10,12H2/t16-/m1/s1
• InChIKey: KCAAKKYKUJMZLB-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({1-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-({1-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• 别名: (3R)-1-({1-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methyl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.23741378
• LogD (pH = 7.4): 1.5042542
• Log P: 1.6125479
• 摩尔折射率: 120.9113 cm^3
• 极化性: 42.252064 Å^3
• 极化表面积: 83.2 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: 1
• Log P: 1.19
• LOG S: -2.12
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5