4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 662821
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12c(ncn(c1=O)CC1(Cn3nc(cc3C)C)CC1)sc1c2CCNC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H23N5OS/c1-12-7-13(2)24(22-12)10-19(4-5-19)9-23-11-21-17-16(18(23)25)14-3-6-20-8-15(14)26-17/h7,11,20H,3-6,8-10H2,1-2H3
• InChIKey: QANHSPOZDHUCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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): -0.8617876
• LogD (pH = 7.4): 0.8677035
• Log P: 1.7539539
• 摩尔折射率: 114.9596 cm^3
• 极化性: 38.329372 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.34
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4