5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 617089
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(ncc(CN(Cc2c3c(cncc3)ccc2)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H25N5O/c1-26(15-18-5-2-4-17-12-22-8-7-20(17)18)14-16-10-23-21(24-11-16)25-13-19-6-3-9-27-19/h2,4-5,7-8,10-12,19H,3,6,9,13-15H2,1H3,(H,23,24,25)
• InChIKey: UMMBEMKLLNCWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[(5-isoquinolinylmethyl)(methyl)amino]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Log P: 2.0575628
• 摩尔折射率: 108.5654 cm^3
• 极化性: 42.119137 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.629158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62487173
• LogD (pH = 7.4): 1.2234874

Provided by Chembridge

• Log P: 1.59
• LOG S: -2.2
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1