4-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidin-2-amine

• ChemBase编号: 418630
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(ccn1)C)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: Cc1ccnc(n1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C15H24N4O/c1-13-4-7-16-14(17-13)18-15(5-2-3-6-15)12-19-8-10-20-11-9-19/h4,7H,2-3,5-6,8-12H2,1H3,(H,16,17,18)
• InChIKey: MSFUXCRZQAWOPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27510133
• LogD (pH = 7.4): 1.2056447
• Log P: 1.4112844
• 摩尔折射率: 80.85 cm^3
• 极化性: 30.618732 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.55
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4