5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N-ethylpyrimidin-2-amine

• ChemBase编号: 335327
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H29N7O/c1-4-20-19-22-13-16(14-23-19)18(27)26-8-5-15(6-9-26)17-21-7-10-25(17)12-11-24(2)3/h7,10,13-15H,4-6,8-9,11-12H2,1-3H3,(H,20,22,23)
• InChIKey: FXPHEFKUOUDWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-N-ethylpyrimidin-2-amine
• 别名: 5-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.322125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1235056
• LogD (pH = 7.4): -1.1584853
• Log P: 0.37271747
• 摩尔折射率: 108.59 cm^3
• 极化性: 39.90764 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7