6-cyclopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 824873
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(N2CCOCC2)CNc2cc(C3CC3)ncn2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H24N4O2/c1-13-2-5-17(24-13)16(22-6-8-23-9-7-22)11-19-18-10-15(14-3-4-14)20-12-21-18/h2,5,10,12,14,16H,3-4,6-9,11H2,1H3,(H,19,20,21)
• InChIKey: LBRNFWGYBAQKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.322544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77603275
• LogD (pH = 7.4): 1.840586
• Log P: 1.8723297
• 摩尔折射率: 94.1373 cm^3
• 极化性: 35.16037 Å^3
• 极化表面积: 63.42 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.1
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6