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

• ChemBase编号: 568879
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cnc(nc2)N)CCC1
• Canonical SMILES: Nc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C16H21N5O2/c17-16-19-8-13(9-20-16)11-21-5-1-3-12(10-21)7-18-15(22)14-4-2-6-23-14/h2,4,6,8-9,12H,1,3,5,7,10-11H2,(H,18,22)(H2,17,19,20)
• InChIKey: LBYUZXMUEZIJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[(2-amino-5-pyrimidinyl)methyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9276489
• LogD (pH = 7.4): -0.21260197
• Log P: 0.28759524
• 摩尔折射率: 88.5176 cm^3
• 极化性: 32.691525 Å^3
• 极化表面积: 97.28 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: 0.04
• LOG S: -2.37
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5