1-[1-(2-amino-6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 721675
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H30N6O2/c1-27-17-11-16(22-19(20)23-17)24-9-6-15(7-10-24)25-8-2-3-13(12-25)18(26)21-14-4-5-14/h11,13-15H,2-10,12H2,1H3,(H,21,26)(H2,20,22,23)
• InChIKey: WRAANZFEZRNRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-amino-6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-amino-6-methoxypyrimidin-4-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(2-amino-6-methoxypyrimidin-4-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.471997
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4148443
• LogD (pH = 7.4): -0.97394794
• Log P: 1.1770054
• 摩尔折射率: 106.4966 cm^3
• 极化性: 39.690487 Å^3
• 极化表面积: 96.61 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: 1.16
• LOG S: -2.92
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5