N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 657502
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(sc3c2CCNC3)ncnc1N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(c1ncnc2c1c1CCNCc1s2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-23(9-12-10-24-14-4-2-3-5-15(14)25-12)18-17-13-6-7-20-8-16(13)26-19(17)22-11-21-18/h2-5,11-12,20H,6-10H2,1H3
• InChIKey: NQTJLSPRYWERCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08772632
• LogD (pH = 7.4): 1.5948511
• Log P: 3.1010208
• 摩尔折射率: 101.8154 cm^3
• 极化性: 39.021507 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.46
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3