N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 641946
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-15-13-18(26)24-20(23-15)22-10-9-21-19(27)17-7-5-16(6-8-17)14-25-11-3-2-4-12-25/h5-8,13H,2-4,9-12,14H2,1H3,(H,21,27)(H2,22,23,24,26)
• InChIKey: HKXUJJUYNJLLAB-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}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.333873
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.83766
• LogD (pH = 7.4): -0.19032276
• Log P: 0.88207054
• 摩尔折射率: 107.491 cm^3
• 极化性: 39.999653 Å^3
• 极化表面积: 85.83 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: 3
• Log P: 0.97
• LOG S: -2.72
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7