(3R)-1-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol

• ChemBase编号: 852984
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2C[C@@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O2/c26-16-5-10-25(14-16)17-4-3-15(13-22-17)18(27)23-8-2-9-24(12-11-23)19-20-6-1-7-21-19/h1,3-4,6-7,13,16,26H,2,5,8-12,14H2/t16-/m1/s1
• InChIKey: UAYGTEFXBGCRGJ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}pyrrolidin-3-ol
• 别名: (3R)-1-{5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829908
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48279542
• LogD (pH = 7.4): 0.5664619
• Log P: 0.5676423
• 摩尔折射率: 104.3982 cm^3
• 极化性: 38.117744 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.88
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3