N4,N4,5-trimethyl-N2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

• ChemBase编号: 817256
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(c(cnc1NC1CCN(CC2OCCC2)CC1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)NC1CCN(CC1)CC1CCCO1)C
• InChI: InChI=1S/C17H29N5O/c1-13-11-18-17(20-16(13)21(2)3)19-14-6-8-22(9-7-14)12-15-5-4-10-23-15/h11,14-15H,4-10,12H2,1-3H3,(H,18,19,20)
• InChIKey: RYQLGQGROUBRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.995144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0217383
• LogD (pH = 7.4): 0.64524144
• Log P: 1.8626175
• 摩尔折射率: 96.3512 cm^3
• 极化性: 35.43891 Å^3
• 极化表面积: 53.52 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.43
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5