N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 488174
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(nccc1c1cnccc1)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-16-4-5-19(27-16)15-26-11-7-17(8-12-26)13-24-21-23-10-6-20(25-21)18-3-2-9-22-14-18/h2-6,9-10,14,17H,7-8,11-13,15H2,1H3,(H,23,24,25)
• InChIKey: YHGGNLUOTGMLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.631069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53926414
• LogD (pH = 7.4): 1.2004348
• Log P: 2.488391
• 摩尔折射率: 107.8917 cm^3
• 极化性: 41.655754 Å^3
• 极化表面积: 67.08 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: 2.6
• LOG S: -3.93
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6