11-[(cyclopropylmethyl)amino]-4-[(2-methoxynaphthalen-1-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 368589
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c12c(ncn(c1=O)Cc1c3c(ccc1OC)cccc3)sc1c2CCC(C1)NCC1CC1
• Canonical SMILES: COc1ccc2c(c1Cn1cnc3c(c1=O)c1CCC(Cc1s3)NCC1CC1)cccc2
• InChI: InChI=1S/C26H27N3O2S/c1-31-22-11-8-17-4-2-3-5-19(17)21(22)14-29-15-28-25-24(26(29)30)20-10-9-18(12-23(20)32-25)27-13-16-6-7-16/h2-5,8,11,15-16,18,27H,6-7,9-10,12-14H2,1H3
• InChIKey: YGVXPIHYBBRWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(cyclopropylmethyl)amino]-4-[(2-methoxynaphthalen-1-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-[(cyclopropylmethyl)amino]-4-[(2-methoxynaphthalen-1-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(cyclopropylmethyl)amino]-3-[(2-methoxy-1-naphthyl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5307622
• LogD (pH = 7.4): 2.1438732
• Log P: 4.7553854
• 摩尔折射率: 129.0081 cm^3
• 极化性: 49.748085 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.45
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5