2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 636760
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NC1CN(CC2CCCCC2)CCC1)N
• Canonical SMILES: O=C(Cc1cc(=O)[nH]c(n1)N)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c19-18-21-15(10-17(25)22-18)9-16(24)20-14-7-4-8-23(12-14)11-13-5-2-1-3-6-13/h10,13-14H,1-9,11-12H2,(H,20,24)(H3,19,21,22,25)
• InChIKey: CCZHCLKZADYJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydro-4-pyrimidinyl)-N-[1-(cyclohexylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.934781
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5635018
• LogD (pH = 7.4): -1.1364902
• Log P: 0.10211294
• 摩尔折射率: 97.6972 cm^3
• 极化性: 37.276775 Å^3
• 极化表面积: 99.82 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: 3
• Log P: 1.54
• LOG S: -3.05
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5