1-{2-[(isoquinolin-5-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 753645
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(N(Cc2c3c(cncc3)ccc2)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H21N5O/c1-23(12-15-4-2-3-14-11-20-8-5-17(14)15)19-21-9-6-18(22-19)24-10-7-16(25)13-24/h2-6,8-9,11,16,25H,7,10,12-13H2,1H3
• InChIKey: BDLRGHYPWCCBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(isoquinolin-5-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[(isoquinolin-5-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[(isoquinolin-5-ylmethyl)(methyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0390815
• LogD (pH = 7.4): 2.1798542
• Log P: 2.293444
• 摩尔折射率: 99.6038 cm^3
• 极化性: 37.958447 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.46
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4