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

• ChemBase编号: 667653
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c25-17-7-11-24(14-17)18-5-8-20-19(22-18)21-9-12-23-10-6-15-3-1-2-4-16(15)13-23/h1-5,8,17,25H,6-7,9-14H2,(H,20,21,22)
• InChIKey: ONPOKNAQCRVYRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.733346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4991899
• LogD (pH = 7.4): 0.9952917
• Log P: 1.944907
• 摩尔折射率: 102.4044 cm^3
• 极化性: 37.587894 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.95
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5