N,N,4-trimethyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 544309
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H26N6O/c1-14-16(13-19-18(21-14)22(2)3)17(25)24-11-5-4-7-15(24)8-12-23-10-6-9-20-23/h6,9-10,13,15H,4-5,7-8,11-12H2,1-3H3
• InChIKey: QQEUCYGHCUWYLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4644982
• LogD (pH = 7.4): 1.4655879
• Log P: 1.4656018
• 摩尔折射率: 110.2302 cm^3
• 极化性: 36.539104 Å^3
• 极化表面积: 67.15 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: 1.49
• LOG S: -2.97
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5