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

• ChemBase编号: 623453
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(c(=O)c2c(nc1)sc1c2CCNC1)C(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cn1ccnc1C(n1cnc2c(c1=O)c1CCNCc1s2)C1CC1
• InChI: InChI=1S/C17H19N5OS/c1-21-7-6-19-15(21)14(10-2-3-10)22-9-20-16-13(17(22)23)11-4-5-18-8-12(11)24-16/h6-7,9-10,14,18H,2-5,8H2,1H3
• InChIKey: HZPNBZIANFSDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[cyclopropyl(1-methyl-1H-imidazol-2-yl)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-[cyclopropyl(1-methylimidazol-2-yl)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-[cyclopropyl(1-methyl-1H-imidazol-2-yl)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): -2.0299218
• LogD (pH = 7.4): 0.51424825
• Log P: 1.5209117
• 摩尔折射率: 93.8819 cm^3
• 极化性: 34.740643 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.11
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3