2-(2-aminoethyl)-5,6-dimethyl-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 654046
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(c1nc(CCN)nc2c1c(C)c(s2)C)Cc1ccccn1
• InChI: InChI=1S/C19H23N5S/c1-4-11-24(12-15-7-5-6-10-21-15)18-17-13(2)14(3)25-19(17)23-16(22-18)8-9-20/h4-7,10H,1,8-9,11-12,20H2,2-3H3
• InChIKey: OJCXRKCHICEEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5,6-dimethyl-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-5,6-dimethyl-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-allyl-2-(2-aminoethyl)-5,6-dimethyl-N-(pyridin-2-ylmethyl)thieno[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): 1.2825999
• LogD (pH = 7.4): 2.453449
• Log P: 4.433233
• 摩尔折射率: 104.6343 cm^3
• 极化性: 39.659306 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.11
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 7