1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 415981
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ncc(c1N)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncc(c(n1)N)C)NC1CC1
• InChI: InChI=1S/C19H30N6O/c1-13-11-21-19(23-17(13)20)24-9-6-16(7-10-24)25-8-2-3-14(12-25)18(26)22-15-4-5-15/h11,14-16H,2-10,12H2,1H3,(H,22,26)(H2,20,21,23)
• InChIKey: VFMFRRZMBGSRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(4-amino-5-methylpyrimidin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4871855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1539748
• LogD (pH = 7.4): -0.81621176
• Log P: 1.2536405
• 摩尔折射率: 104.7611 cm^3
• 极化性: 38.917557 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: 1.85
• LOG S: -3.39
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4