1-{2-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 772395
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNc1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C19H32N6O/c1-23-9-11-24(12-10-23)15-19(5-6-19)14-21-18-20-7-4-17(22-18)25-8-2-3-16(26)13-25/h4,7,16,26H,2-3,5-6,8-15H2,1H3,(H,20,21,22)
• InChIKey: WGNIDNJJIFLUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{2-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amino]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.813711
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.768324
• LogD (pH = 7.4): 0.011703207
• Log P: 1.1129366
• 摩尔折射率: 106.9994 cm^3
• 极化性: 39.924957 Å^3
• 极化表面积: 67.76 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: 2
• Log P: 1.16
• LOG S: -1.81
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6