N4,N4-diethyl-6-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 585026
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(N2CC(C(=O)N3CCCC3)CCC2)cc(nc1N)N(CC)CC
• Canonical SMILES: CCN(c1cc(nc(n1)N)N1CCCC(C1)C(=O)N1CCCC1)CC
• InChI: InChI=1S/C18H30N6O/c1-3-22(4-2)15-12-16(21-18(19)20-15)24-11-7-8-14(13-24)17(25)23-9-5-6-10-23/h12,14H,3-11,13H2,1-2H3,(H2,19,20,21)
• InChIKey: QDDKCAUTRCSLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-diethyl-6-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4-diethyl-6-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~-diethyl-6-[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.03011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.001372
• LogD (pH = 7.4): 2.1825516
• Log P: 2.2934394
• 摩尔折射率: 103.7346 cm^3
• 极化性: 37.492447 Å^3
• 极化表面积: 78.59 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: 2.92
• LOG S: -4.22
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5