N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 788955
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1c(nccc1CN1CC(CNC(=O)C2CCC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H30N4O/c1-14(2)18-20-9-8-17(22-18)13-23-10-4-5-15(12-23)11-21-19(24)16-6-3-7-16/h8-9,14-16H,3-7,10-13H2,1-2H3,(H,21,24)
• InChIKey: ASRRFIOEMKXCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-({1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.335411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9171148
• LogD (pH = 7.4): 2.3658092
• Log P: 2.5521371
• 摩尔折射率: 96.1136 cm^3
• 极化性: 37.358627 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6