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

• ChemBase编号: 334120
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(nccc1c1ncccc1)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H25N5O/c1-16-5-6-18(27-16)15-26-12-8-17(9-13-26)14-24-21-23-11-7-20(25-21)19-4-2-3-10-22-19/h2-7,10-11,17H,8-9,12-15H2,1H3,(H,23,24,25)
• InChIKey: OPCQMLPLIUQDMG-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-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.4896965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12807633
• LogD (pH = 7.4): 1.5891991
• Log P: 2.874241
• 摩尔折射率: 107.5197 cm^3
• 极化性: 41.660793 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: 2.55
• LOG S: -3.93
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6