1-(2-amino-5-methylpyrimidin-4-yl)-N-cycloheptylpiperidine-4-carboxamide

• ChemBase编号: 374510
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(N2CCC(C(=O)NC3CCCCCC3)CC2)c(cnc1N)C
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(N)ncc1C)NC1CCCCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-12-20-18(19)22-16(13)23-10-8-14(9-11-23)17(24)21-15-6-4-2-3-5-7-15/h12,14-15H,2-11H2,1H3,(H,21,24)(H2,19,20,22)
• InChIKey: NRWANTRCLCYQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-methylpyrimidin-4-yl)-N-cycloheptylpiperidine-4-carboxamide
• IUPAC传统名: 1-(2-amino-5-methylpyrimidin-4-yl)-N-cycloheptylpiperidine-4-carboxamide
• 别名: 1-(2-amino-5-methylpyrimidin-4-yl)-N-cycloheptylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.518858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6091002
• LogD (pH = 7.4): 2.681305
• Log P: 2.8492017
• 摩尔折射率: 97.868 cm^3
• 极化性: 36.274364 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.29
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3