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

• ChemBase编号: 508198
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O/c24-14-7-10-23(12-14)17-6-9-20-18(22-17)19-8-5-13-11-21-16-4-2-1-3-15(13)16/h1-4,6,9,11,14,21,24H,5,7-8,10,12H2,(H,19,20,22)
• InChIKey: DLESLNLSQVTBSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7902975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.034753
• LogD (pH = 7.4): 2.106701
• Log P: 2.2737973
• 摩尔折射率: 96.9172 cm^3
• 极化性: 36.473885 Å^3
• 极化表面积: 77.07 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: 3
• Log P: 2.67
• LOG S: -3.84
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 5