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

• ChemBase编号: 519131
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(ncc(CN(CC2CCN(Cc3oc(cc3)C)CC2)C)cn1)N
• Canonical SMILES: CN(Cc1cnc(nc1)N)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H27N5O/c1-14-3-4-17(24-14)13-23-7-5-15(6-8-23)11-22(2)12-16-9-20-18(19)21-10-16/h3-4,9-10,15H,5-8,11-13H2,1-2H3,(H2,19,20,21)
• InChIKey: LDORFEKIOHFJBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.844053
• LogD (pH = 7.4): -1.4985666
• Log P: 1.3126802
• 摩尔折射率: 98.3337 cm^3
• 极化性: 36.793877 Å^3
• 极化表面积: 71.42 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: 1.65
• LOG S: -1.88
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6