N-methyl-N-(2-methylprop-2-en-1-yl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 760956
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CC(=C)C)C)cc1
• Canonical SMILES: CC(=C)CN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C21H29N5O/c1-17(2)16-24(3)20-9-8-18(15-22-20)21(27)26-13-5-4-7-19(26)10-14-25-12-6-11-23-25/h6,8-9,11-12,15,19H,1,4-5,7,10,13-14,16H2,2-3H3
• InChIKey: BWVHQIGSSRLVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylprop-2-en-1-yl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-N-(2-methylprop-2-en-1-yl)-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-N-(2-methyl-2-propen-1-yl)-5-({2-[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): 2.844793
• LogD (pH = 7.4): 2.929155
• Log P: 2.9303522
• 摩尔折射率: 120.6297 cm^3
• 极化性: 40.931484 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7