2-(ethylamino)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 541191
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CC1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)CN(C(=O)c1cnc(nc1)NCC)C
• InChI: InChI=1S/C17H29N5O2/c1-4-18-17-19-10-15(11-20-17)16(23)21(2)12-14-6-5-7-22(13-14)8-9-24-3/h10-11,14H,4-9,12-13H2,1-3H3,(H,18,19,20)
• InChIKey: OCIZWEBGZAIKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methylpyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.324845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7478008
• LogD (pH = 7.4): -1.0715585
• Log P: 0.33808807
• 摩尔折射率: 97.6963 cm^3
• 极化性: 36.11706 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.56
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8