5-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 629956
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(ncc(CN(C2Cc3c(C2)cccc3)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H26N4O/c1-24(18-9-16-5-2-3-6-17(16)10-18)14-15-11-21-20(22-12-15)23-13-19-7-4-8-25-19/h2-3,5-6,11-12,18-19H,4,7-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: SKZWWZGOAGQIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42688134
• LogD (pH = 7.4): 1.2407192
• Log P: 2.6740754
• 摩尔折射率: 102.0069 cm^3
• 极化性: 38.291603 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.66
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6