1-[4-(ethylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 620161
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(N2CCC(CC2)(CN2CCCC2)O)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C16H27N5O/c1-2-17-14-5-8-18-15(19-14)21-11-6-16(22,7-12-21)13-20-9-3-4-10-20/h5,8,22H,2-4,6-7,9-13H2,1H3,(H,17,18,19)
• InChIKey: QFMQAGADASQTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[4-(ethylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[4-(ethylamino)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.04
• LOG S: -2.16
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -3.6637025
• LogD (pH = 7.4): -1.647296
• Log P: 0.9268792
• 摩尔折射率: 91.5268 cm^3
• 极化性: 33.603172 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.328647
• 质子受体: 6
• 质子供体: 2