N,N,4-trimethyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 772626
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C18H23N5O/c1-13-15(11-20-18(21-13)22(2)3)17(24)23-10-9-19-16(12-23)14-7-5-4-6-8-14/h4-8,11,16,19H,9-10,12H2,1-3H3
• InChIKey: ZHDAOYWPGJXGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-(3-phenylpiperazine-1-carbonyl)pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-[(3-phenylpiperazin-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• 摩尔折射率: 95.5984 cm^3
• 极化性: 35.715454 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19299863
• LogD (pH = 7.4): 1.2978613
• Log P: 1.5142398

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.71