N-ethyl-5-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 548955
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)CC1CCCN(C1)C
• InChI: InChI=1S/C18H30N6O/c1-3-19-18-20-11-16(12-21-18)17(25)24-9-7-23(8-10-24)14-15-5-4-6-22(2)13-15/h11-12,15H,3-10,13-14H2,1-2H3,(H,19,20,21)
• InChIKey: XHWZJPRXCXKNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[(1-methyl-3-piperidinyl)methyl]-1-piperazinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• 摩尔折射率: 102.7029 cm^3
• 极化性: 38.053688 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.320187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8660243
• LogD (pH = 7.4): -1.8364433
• Log P: 0.23218317

Provided by Chembridge

• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.79