4-cyclobutyl-6-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine

• ChemBase编号: 607009
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1(c(ncc1)C)CC1(CC1)CNc1nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2ccnc2C)nc(c1)C1CCC1
• InChI: InChI=1S/C18H25N5/c1-13-10-16(15-4-3-5-15)22-17(21-13)20-11-18(6-7-18)12-23-9-8-19-14(23)2/h8-10,15H,3-7,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: VZEMJISMDAIOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.820616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1859379
• LogD (pH = 7.4): 2.0417175
• Log P: 2.2863054
• 摩尔折射率: 92.249 cm^3
• 极化性: 34.57057 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.51
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6