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

• ChemBase编号: 770483
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H25N5O/c1-21(2)17-5-4-16(14-19-17)18(24)22-11-6-15(7-12-22)8-13-23-10-3-9-20-23/h3-5,9-10,14-15H,6-8,11-13H2,1-2H3
• InChIKey: GBJHNYNFDMGIKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7203107
• LogD (pH = 7.4): 1.8195889
• Log P: 1.8210254
• 摩尔折射率: 107.4354 cm^3
• 极化性: 35.572483 Å^3
• 极化表面积: 54.26 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: 1.5
• LOG S: -4.48
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4