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

• ChemBase编号: 524650
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCCN(C)C)cc1
• Canonical SMILES: CN(CCNc1ccc(cn1)C(=O)N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)13-9-20-18-5-4-17(14-21-18)19(26)24-11-6-16(7-12-24)15-25-10-3-8-22-25/h3-5,8,10,14,16H,6-7,9,11-13,15H2,1-2H3,(H,20,21)
• InChIKey: QERPNFWWTIRZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-N'-(5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2389576
• LogD (pH = 7.4): -0.53993136
• Log P: 0.8377893
• 摩尔折射率: 116.5417 cm^3
• 极化性: 38.940647 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.61
• LOG S: -2.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7