3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 721351
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)cc(nc1N)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H29N5O2/c1-15-11-19(25-21(22)24-15)26-10-4-6-16(14-26)8-9-20(27)23-13-17-5-3-7-18(12-17)28-2/h3,5,7,11-12,16H,4,6,8-10,13-14H2,1-2H3,(H,23,27)(H2,22,24,25)
• InChIKey: QBGUHTSOTPWOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(2-amino-6-methyl-4-pyrimidinyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.117948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.65899366
• LogD (pH = 7.4): 1.7946997
• Log P: 2.501237
• 摩尔折射率: 111.978 cm^3
• 极化性: 41.743107 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -5.05
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6