N,N,4-trimethyl-5-(4-phenylpiperidine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 639444
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2CCC(CC2)c2ccccc2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-14-17(13-20-19(21-14)22(2)3)18(24)23-11-9-16(10-12-23)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3
• InChIKey: BBHAXLBANIFQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-(4-phenylpiperidine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-(4-phenylpiperidine-1-carbonyl)pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-[(4-phenyl-1-piperidinyl)carbonyl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5361466
• LogD (pH = 7.4): 2.5371048
• Log P: 2.5371172
• 摩尔折射率: 97.3458 cm^3
• 极化性: 36.032 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.83
• LOG S: -3.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3