5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine

• ChemBase编号: 750200
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)c2cnc(nc2)NC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C20H27N5O/c1-21-20-22-12-17(13-23-20)19(26)25-11-5-4-6-18(25)16-9-7-15(8-10-16)14-24(2)3/h7-10,12-13,18H,4-6,11,14H2,1-3H3,(H,21,22,23)
• InChIKey: IFNHKNUYCKCZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyrimidin-2-amine
• 别名: 5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.811573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0817444
• LogD (pH = 7.4): 0.5486055
• Log P: 2.0752952
• 摩尔折射率: 106.7014 cm^3
• 极化性: 39.471775 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.44
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5