10-methoxy-5-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 768209
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C24H29N5O3S/c1-16-19-22(28-11-9-27(2)10-12-28)25-15-26-23(19)33-21(16)24(30)29-8-5-13-32-20-17(14-29)6-4-7-18(20)31-3/h4,6-7,15H,5,8-14H2,1-3H3
• InChIKey: OYFCYTGUKJJQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-{[5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0924152
• LogD (pH = 7.4): 2.730297
• Log P: 3.084262
• 摩尔折射率: 130.9397 cm^3
• 极化性: 49.250355 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.31
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2