N-ethyl-N-methyl-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 690092
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H25N5O/c1-3-21(2)17-6-5-16(13-19-17)18(24)22-11-7-15(8-12-22)14-23-10-4-9-20-23/h4-6,9-10,13,15H,3,7-8,11-12,14H2,1-2H3
• InChIKey: TWOCFWVFGJQEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-ethyl-N-methyl-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-ethyl-N-methyl-5-{[4-(1H-pyrazol-1-ylmethyl)-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): 1.7167354
• LogD (pH = 7.4): 1.8098814
• Log P: 1.8112185
• 摩尔折射率: 107.506 cm^3
• 极化性: 35.57237 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: -4.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4