N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 375747
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N(Cc1cnc(nc1)N)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CN1CCCCC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H25N5O/c1-23(13-16-11-21-19(20)22-12-16)18(25)17-7-5-15(6-8-17)14-24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H2,20,21,22)
• InChIKey: IBWNRGRCXNUIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 16.58003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4605889
• LogD (pH = 7.4): 0.1602462
• Log P: 1.7138239
• 摩尔折射率: 101.5378 cm^3
• 极化性: 37.62578 Å^3
• 极化表面积: 75.35 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: 0.31
• LOG S: -3.25
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5