N-[(2-aminopyrimidin-5-yl)methyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 412894
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(CC(C(=O)N(Cc2cnc(nc2)N)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H25N5O2/c1-21(10-12-8-19-17(18)20-9-12)16(24)13-6-7-15(23)22(11-13)14-4-2-3-5-14/h8-9,13-14H,2-7,10-11H2,1H3,(H2,18,19,20)
• InChIKey: AQEAJGYPWAOJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-1-cyclopentyl-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11083186
• LogD (pH = 7.4): 0.11319144
• Log P: 0.113221616
• 摩尔折射率: 91.7936 cm^3
• 极化性: 34.60726 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.67
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4