(3R,4S)-4-(3-methoxyphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 467335
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(N2C[C@@H]([C@H](C2)N)c2cc(OC)ccc2)c2c(nc(n1)C)scc2
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H20N4OS/c1-11-20-17(14-6-7-24-18(14)21-11)22-9-15(16(19)10-22)12-4-3-5-13(8-12)23-2/h3-8,15-16H,9-10,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: RZZLMXGZTHPZFC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05825922
• LogD (pH = 7.4): 1.0652479
• Log P: 3.20054
• 摩尔折射率: 96.8725 cm^3
• 极化性: 37.14952 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.65
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3