{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 860407
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)(CO)CC1CCCCO1
• InChI: InChI=1S/C20H32N4O2/c1-21-18-16-6-4-7-17(16)22-19(23-18)24-10-8-20(14-25,9-11-24)13-15-5-2-3-12-26-15/h15,25H,2-14H2,1H3,(H,21,22,23)
• InChIKey: MDFBVYLEPCMTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• 别名: [1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.101256
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9399177
• LogD (pH = 7.4): 2.258044
• Log P: 2.5032134
• 摩尔折射率: 106.0951 cm^3
• 极化性: 39.25629 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.99
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5