1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 697339
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)nccc1N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccc(n1)N)NC1CC1
• InChI: InChI=1S/C18H28N6O/c19-16-5-8-20-18(22-16)23-10-6-15(7-11-23)24-9-1-2-13(12-24)17(25)21-14-3-4-14/h5,8,13-15H,1-4,6-7,9-12H2,(H,21,25)(H2,19,20,22)
• InChIKey: VQNDXBBTWFNCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(4-aminopyrimidin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4734955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.765995
• LogD (pH = 7.4): -1.3616534
• Log P: 0.7402191
• 摩尔折射率: 99.7199 cm^3
• 极化性: 37.155025 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.9
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4