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

• ChemBase编号: 730453
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(ncc(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)cn1)N
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnc(nc1)N)Cc1ccncc1
• InChI: InChI=1S/C20H30N6O/c1-27-11-10-25-8-4-18(5-9-25)15-26(14-17-2-6-22-7-3-17)16-19-12-23-20(21)24-13-19/h2-3,6-7,12-13,18H,4-5,8-11,14-16H2,1H3,(H2,21,23,24)
• InChIKey: FQXAYOPLURYAAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580502
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.845743
• LogD (pH = 7.4): -1.5738394
• Log P: 0.78822434
• 摩尔折射率: 109.6797 cm^3
• 极化性: 41.641315 Å^3
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.89
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 8