{2-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}dimethylamine

• ChemBase编号: 524729
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C(=O)(N1C(CCN(C)C)CCCC1)c1cnc(nc1)C1CC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C17H26N4O/c1-20(2)10-8-15-5-3-4-9-21(15)17(22)14-11-18-16(19-12-14)13-6-7-13/h11-13,15H,3-10H2,1-2H3
• InChIKey: FQMHOIDWXGXBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}dimethylamine
• 别名: (2-{1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9476341
• LogD (pH = 7.4): -0.41144627
• Log P: 1.4487122
• 摩尔折射率: 88.3144 cm^3
• 极化性: 33.465343 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.17
• LOG S: -2.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5