N,N,4-trimethyl-5-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 794902
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)N2CCC(Cn3c(ncc3)C)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H26N6O/c1-13-16(11-20-18(21-13)22(3)4)17(25)23-8-5-15(6-9-23)12-24-10-7-19-14(24)2/h7,10-11,15H,5-6,8-9,12H2,1-4H3
• InChIKey: LDEPNRDPMIYFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-{4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-({4-[(2-methyl-1H-imidazol-1-yl)methyl]-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): -0.24894755
• LogD (pH = 7.4): 0.52037513
• Log P: 0.76468194
• 摩尔折射率: 99.1914 cm^3
• 极化性: 36.39057 Å^3
• 极化表面积: 67.15 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: 0.7
• LOG S: -2.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4