N,N,4-trimethyl-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 600929
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-5-7-16(8-6-14)26-17-9-11-24(12-10-17)19(25)18-13-21-20(23(3)4)22-15(18)2/h5-8,13,17H,9-12H2,1-4H3
• InChIKey: ZPUUXOOTGYJYFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4305902
• LogD (pH = 7.4): 2.4315484
• Log P: 2.4315605
• 摩尔折射率: 103.5856 cm^3
• 极化性: 38.478073 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4