N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 443660
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N5O2/c28-21-20(13-24-16-25-21)22(29)27(15-18-4-3-9-23-12-18)14-17-7-10-26(11-8-17)19-5-1-2-6-19/h3-4,9,12-13,16-17,19H,1-2,5-8,10-11,14-15H2,(H,24,25,28)
• InChIKey: PHMBNRLMVPKRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.088352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.495888
• LogD (pH = 7.4): -1.3921318
• Log P: 0.15836821
• 摩尔折射率: 111.6871 cm^3
• 极化性: 42.979702 Å^3
• 极化表面积: 77.9 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: 0.23
• LOG S: -2.29
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6