N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 851640
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)c(=O)[nH]cnc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnc[nH]c1=O)CC1CCCO1
• InChI: InChI=1S/C19H30N4O4/c1-26-10-8-22-6-4-15(5-7-22)12-23(13-16-3-2-9-27-16)19(25)17-11-20-14-21-18(17)24/h11,14-16H,2-10,12-13H2,1H3,(H,20,21,24)
• InChIKey: PSFPCRZBIOIPHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.321828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5714405
• LogD (pH = 7.4): -1.9097706
• Log P: -0.8838927
• 摩尔折射率: 102.1164 cm^3
• 极化性: 39.39766 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.69
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 8