N-[2-(dimethylamino)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 461535
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCN(C)C)C)N1CCCC1
• Canonical SMILES: CN(CCNC1CCN(CC1)c1cc(C)nc(n1)N1CCCC1)C
• InChI: InChI=1S/C18H32N6/c1-15-14-17(21-18(20-15)24-9-4-5-10-24)23-11-6-16(7-12-23)19-8-13-22(2)3/h14,16,19H,4-13H2,1-3H3
• InChIKey: YFTRRFIUYGMCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N,N-dimethyl-N'-[1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.329211
• LogD (pH = 7.4): -1.2825468
• Log P: 1.7386371
• 摩尔折射率: 102.147 cm^3
• 极化性: 38.11335 Å^3
• 极化表面积: 47.53 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: 2.39
• LOG S: -2.66
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 6