N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 850926
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(ncc(C(=O)NCCN2CCC(CC2)c2ccccc2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCCN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)25-21-23-14-19(15-24-21)20(27)22-10-13-26-11-8-18(9-12-26)17-6-4-3-5-7-17/h3-7,14-16,18H,8-13H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: JCUHRWXNXYEFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.680052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1459874
• LogD (pH = 7.4): 1.6201388
• Log P: 2.3388326
• 摩尔折射率: 110.8093 cm^3
• 极化性: 41.244743 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7