5-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

• ChemBase编号: 523616
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: C1(CC1)(CN1CCOCC1)CNc1ncc(cn1)C
• Canonical SMILES: Cc1cnc(nc1)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C14H22N4O/c1-12-8-15-13(16-9-12)17-10-14(2-3-14)11-18-4-6-19-7-5-18/h8-9H,2-7,10-11H2,1H3,(H,15,16,17)
• InChIKey: LXLMRWODOFREQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• 别名: 5-methyl-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.252028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35398492
• LogD (pH = 7.4): 0.95787925
• Log P: 1.082774
• 摩尔折射率: 76.8194 cm^3
• 极化性: 28.77974 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 0.8
• LOG S: -0.79
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5