2-methyl-6-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 486841
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(ncc(CN2CC(c3nc(nc(c3)O)C)CCC2)cn1)N1CCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14-22-17(9-18(26)23-14)16-5-4-6-24(13-16)12-15-10-20-19(21-11-15)25-7-2-3-8-25/h9-11,16H,2-8,12-13H2,1H3,(H,22,23,26)
• InChIKey: JANVIZXHIZIILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.59013367
• LogD (pH = 7.4): 2.2491024
• Log P: 2.62925
• 摩尔折射率: 102.9974 cm^3
• 极化性: 38.262276 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.19
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4