N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)cycloheptanecarboxamide

• ChemBase编号: 739389
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(ncc(CN2CC(CNC(=O)C3CCCCCC3)CCC2)cn1)N
• Canonical SMILES: O=C(C1CCCCCC1)NCC1CCCN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H31N5O/c20-19-22-11-16(12-23-19)14-24-9-5-6-15(13-24)10-21-18(25)17-7-3-1-2-4-8-17/h11-12,15,17H,1-10,13-14H2,(H,21,25)(H2,20,22,23)
• InChIKey: JJQCEBPRRJWABZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5051565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3822886
• LogD (pH = 7.4): 1.3567191
• Log P: 1.9312451
• 摩尔折射率: 101.2594 cm^3
• 极化性: 38.57596 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: 1.39
• LOG S: -2.91
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5