1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 409941
• 分子式: C23H33N7O
• 平均质量: 423.55442
• 单一同位素质量: 423.27465871
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H33N7O/c1-2-25-21-7-11-26-23(28-21)29-13-8-20(9-14-29)30-12-4-6-19(17-30)22(31)27-16-18-5-3-10-24-15-18/h3,5,7,10-11,15,19-20H,2,4,6,8-9,12-14,16-17H2,1H3,(H,27,31)(H,25,26,28)
• InChIKey: KZVWFPAABSSUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[4-(ethylamino)pyrimidin-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[4-(ethylamino)pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.169455
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0940645
• LogD (pH = 7.4): -0.68612045
• Log P: 1.4399673
• 摩尔折射率: 125.2064 cm^3
• 极化性: 46.566948 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.24
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7