N-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 411974
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(ncc(CN2CC(CNC(=O)c3cnccc3)CCC2)cn1)c1occc1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H23N5O2/c27-21(18-5-1-7-22-13-18)25-10-16-4-2-8-26(14-16)15-17-11-23-20(24-12-17)19-6-3-9-28-19/h1,3,5-7,9,11-13,16H,2,4,8,10,14-15H2,(H,25,27)
• InChIKey: IPGCNWHWOMYAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-[(1-{[2-(2-furyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0577964
• LogD (pH = 7.4): 0.7271063
• Log P: 1.4667569
• 摩尔折射率: 117.1254 cm^3
• 极化性: 40.91002 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6