6-methyl-2-(morpholin-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-4-amine

• ChemBase编号: 459132
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(cc(n1)C)NCC1(CC1)Cn1nccc1)N1CCOCC1
• Canonical SMILES: Cc1cc(NCC2(CC2)Cn2cccn2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H24N6O/c1-14-11-15(21-16(20-14)22-7-9-24-10-8-22)18-12-17(3-4-17)13-23-6-2-5-19-23/h2,5-6,11H,3-4,7-10,12-13H2,1H3,(H,18,20,21)
• InChIKey: SAMRXZZMRHMKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(morpholin-4-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(morpholin-4-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-4-amine
• 别名: 6-methyl-2-morpholin-4-yl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14316383
• LogD (pH = 7.4): 1.1369716
• Log P: 1.6141607
• 摩尔折射率: 106.0851 cm^3
• 极化性: 34.725964 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.72
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6