N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 412025
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(ncc(CN2CC(CNC(=O)C3CCCCC3)CC2)cn1)N
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H27N5O/c18-17-20-9-14(10-21-17)12-22-7-6-13(11-22)8-19-16(23)15-4-2-1-3-5-15/h9-10,13,15H,1-8,11-12H2,(H,19,23)(H2,18,20,21)
• InChIKey: KFHZIMMIVAZXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.406851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3739048
• LogD (pH = 7.4): 0.3835601
• Log P: 1.0421077
• 摩尔折射率: 92.0574 cm^3
• 极化性: 34.89512 Å^3
• 极化表面积: 84.14 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: 0.43
• LOG S: -1.88
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5