N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 718874
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: C(=O)(N(Cc1cnc(nc1)NC)C)C1CCN(CC1)C(C)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)21-7-5-14(6-8-21)15(22)20(4)11-13-9-18-16(17-3)19-10-13/h9-10,12,14H,5-8,11H2,1-4H3,(H,17,18,19)
• InChIKey: OUSKENGCBQFIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7073557
• LogD (pH = 7.4): -1.296806
• Log P: 0.6295995
• 摩尔折射率: 90.5697 cm^3
• 极化性: 33.780674 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.78
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5