6-ethyl-N2,N2-dimethyl-N4-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 733238
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(nc(cc1N[C@@H]1[C@@H](N2CCCCC2)COC1)CC)N(C)C
• Canonical SMILES: CCc1cc(N[C@H]2COC[C@@H]2N2CCCCC2)nc(n1)N(C)C
• InChI: InChI=1S/C17H29N5O/c1-4-13-10-16(20-17(18-13)21(2)3)19-14-11-23-12-15(14)22-8-6-5-7-9-22/h10,14-15H,4-9,11-12H2,1-3H3,(H,18,19,20)/t14-,15-/m0/s1
• InChIKey: VFRXNHDCSRUKKK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N2,N2-dimethyl-N4-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N2,N2-dimethyl-N4-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~-dimethyl-N~4~-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.611599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3719796
• LogD (pH = 7.4): 1.4910169
• Log P: 2.5057514
• 摩尔折射率: 95.3986 cm^3
• 极化性: 35.43728 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: 3.58
• LOG S: -3.58
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5