(3R,4R)-1-[4-(ethylamino)pyrimidin-2-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 775445
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nc(ccn1)NCC)N1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: CCNc1ccnc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H29N7O/c1-2-21-18-6-9-23-20(24-18)27-10-7-16(17(28)15-27)25-11-13-26(14-12-25)19-5-3-4-8-22-19/h3-6,8-9,16-17,28H,2,7,10-15H2,1H3,(H,21,23,24)/t16-,17-/m1/s1
• InChIKey: BWVMUTQTVCHUDE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(ethylamino)pyrimidin-2-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(ethylamino)pyrimidin-2-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[4-(ethylamino)-2-pyrimidinyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.20444
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4815851
• LogD (pH = 7.4): 1.2375818
• Log P: 1.7121453
• 摩尔折射率: 113.6062 cm^3
• 极化性: 41.600216 Å^3
• 极化表面积: 80.65 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.26
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5