1-(2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 816780
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCN1c2c(CC1)cccc2
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c24-15-7-11-23(13-15)17-5-8-19-18(21-17)20-9-12-22-10-6-14-3-1-2-4-16(14)22/h1-5,8,15,24H,6-7,9-13H2,(H,19,20,21)
• InChIKey: BXUSJLPWYHJZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[2-(2,3-dihydroindol-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-(2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.729819
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.87336576
• LogD (pH = 7.4): 1.9474509
• Log P: 2.1115541
• 摩尔折射率: 98.2903 cm^3
• 极化性: 35.36514 Å^3
• 极化表面积: 64.52 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: 2.95
• LOG S: -4.09
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5