6-cyclopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 646723
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNc1cc(C2CC2)ncn1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H18N4O/c1-22-14-4-5-15-12(7-14)6-13(21-15)9-18-17-8-16(11-2-3-11)19-10-20-17/h4-8,10-11,21H,2-3,9H2,1H3,(H,18,19,20)
• InChIKey: WRHITPPRWAHMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.982253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2582066
• LogD (pH = 7.4): 2.606729
• Log P: 2.6137025
• 摩尔折射率: 87.2601 cm^3
• 极化性: 33.552315 Å^3
• 极化表面积: 62.83 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.45
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5