N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 476819
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H26N6/c1-13-21-16(14-4-3-7-19-11-14)10-17(22-13)24(15-5-6-15)12-18-20-8-9-23(18)2/h8-10,14-15,19H,3-7,11-12H2,1-2H3
• InChIKey: VZSRFGRCNPKEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-cyclopropyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8209159
• LogD (pH = 7.4): -0.12931238
• Log P: 2.1540704
• 摩尔折射率: 95.9602 cm^3
• 极化性: 36.16897 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.35
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5