N-[(2-aminopyrimidin-5-yl)methyl]-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide

• ChemBase编号: 699728
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2cnc(nc2)N)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H27N5O2/c1-22(12-13-10-20-18(19)21-11-13)16(24)15-6-8-23(9-7-15)17(25)14-4-2-3-5-14/h10-11,14-15H,2-9,12H2,1H3,(H2,19,20,21)
• InChIKey: XHKLGBFGUZMCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-1-(cyclopentylcarbonyl)-N-methyl-4-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): 0.44795004
• LogD (pH = 7.4): 0.45031017
• Log P: 0.45034033
• 摩尔折射率: 96.7813 cm^3
• 极化性: 36.442318 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: 0.09
• LOG S: -3.11
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4