1-[4-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 699842
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(c(cnc1NCC1CCN(C(=O)C(C)C)CC1)C)N(C)C
• Canonical SMILES: O=C(N1CCC(CC1)CNc1ncc(c(n1)N(C)C)C)C(C)C
• InChI: InChI=1S/C17H29N5O/c1-12(2)16(23)22-8-6-14(7-9-22)11-19-17-18-10-13(3)15(20-17)21(4)5/h10,12,14H,6-9,11H2,1-5H3,(H,18,19,20)
• InChIKey: QRDGOKDQVMCSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: N~2~-[(1-isobutyrylpiperidin-4-yl)methyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.65959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1974117
• LogD (pH = 7.4): 2.247234
• Log P: 2.3750458
• 摩尔折射率: 96.3871 cm^3
• 极化性: 35.159725 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5