2-(2-aminoethyl)-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 769533
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(c1nc(CCN)nc2c1c(C)c(s2)C)CC1CC1
• InChI: InChI=1S/C17H26N4OS/c1-11-12(2)23-17-15(11)16(19-14(20-17)6-7-18)21(8-9-22-3)10-13-4-5-13/h13H,4-10,18H2,1-3H3
• InChIKey: NPIJJGNURYOBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55256903
• LogD (pH = 7.4): 1.7056777
• Log P: 3.6855943
• 摩尔折射率: 96.5236 cm^3
• 极化性: 36.693188 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.11
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 8