N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 822930
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H29N5O3/c1-13-11-16(24)22-18(21-13)20-7-6-19-17(25)14-3-2-8-23(12-14)15-4-9-26-10-5-15/h11,14-15H,2-10,12H2,1H3,(H,19,25)(H2,20,21,22,24)
• InChIKey: LOPBCRNSUGKUFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.048193
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.1490397
• LogD (pH = 7.4): -3.1061041
• Log P: -1.5708112
• 摩尔折射率: 100.1836 cm^3
• 极化性: 37.993134 Å^3
• 极化表面积: 95.06 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: 3
• Log P: 1.02
• LOG S: -2.72
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6