2-(morpholine-4-carbonyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyridin-4-amine

• ChemBase编号: 695017
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(c1cc(NCC2(CC2)Cn2nccc2)ccn1)N1CCOCC1
• Canonical SMILES: O=C(c1nccc(c1)NCC1(CC1)Cn1cccn1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O2/c24-17(22-8-10-25-11-9-22)16-12-15(2-6-19-16)20-13-18(3-4-18)14-23-7-1-5-21-23/h1-2,5-7,12H,3-4,8-11,13-14H2,(H,19,20)
• InChIKey: GMHLVWUFGHYMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholine-4-carbonyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyridin-4-amine
• IUPAC传统名: 2-(morpholine-4-carbonyl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyridin-4-amine
• 别名: 2-(4-morpholinylcarbonyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-4-pyridinamine

理论计算性质

Provided by Chembridge

• Log P: 0.23
• LOG S: -3.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 106.4841 cm^3
• 极化性: 35.562477 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41865385
• LogD (pH = 7.4): 0.49018484
• Log P: 0.49118373