N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 379828
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N4O3/c1-16-23-13-20(21(27)24-16)22(28)26(15-19-7-4-12-29-19)14-17-8-10-25(11-9-17)18-5-2-3-6-18/h13,17-19H,2-12,14-15H2,1H3,(H,23,24,27)
• InChIKey: YPPKWJWTRDPCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-4-oxo-N-(oxolan-2-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-6-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.962977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4585009
• LogD (pH = 7.4): -1.4006461
• Log P: -0.1310665
• 摩尔折射率: 111.9766 cm^3
• 极化性: 43.46901 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.57
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6