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

• ChemBase编号: 331861
• 分子式: C23H23N3OS2
• 平均质量: 421.57822
• 单一同位素质量: 421.12825437
• SMILES: c12c(ncn(c1=O)Cc1sc3c(c1)cccc3)sc1c2CCC(C1)NCC1CC1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCC1CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H23N3OS2/c27-23-21-18-8-7-16(24-11-14-5-6-14)10-20(18)29-22(21)25-13-26(23)12-17-9-15-3-1-2-4-19(15)28-17/h1-4,9,13-14,16,24H,5-8,10-12H2
• InChIKey: YFFGEMURVBGBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-2-ylmethyl)-11-[(cyclopropylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(1-benzothiophen-2-ylmethyl)-11-[(cyclopropylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-benzothien-2-ylmethyl)-7-[(cyclopropylmethyl)amino]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7074802
• LogD (pH = 7.4): 2.32061
• Log P: 4.932044
• 摩尔折射率: 119.2189 cm^3
• 极化性: 45.891113 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.95
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5