5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 651268
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(ncc(CN2CCN(C3CCCC3)CCC2)cn1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-2-6-18(5-1)25-9-4-8-24(10-11-25)16-17-13-21-20(22-14-17)23-15-19-7-3-12-26-19/h13-14,18-19H,1-12,15-16H2,(H,21,22,23)
• InChIKey: TUNPWROVTYXFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.629167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6596752
• LogD (pH = 7.4): -0.6549885
• Log P: 1.8230666
• 摩尔折射率: 106.9882 cm^3
• 极化性: 40.69872 Å^3
• 极化表面积: 53.52 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.81
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6