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

• ChemBase编号: 844194
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c12c(ncn(c2=O)CCCn2nc(cc2C)C)sc2c1CCC(C2)NCC1CC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCC1CC1
• InChI: InChI=1S/C22H29N5OS/c1-14-10-15(2)27(25-14)9-3-8-26-13-24-21-20(22(26)28)18-7-6-17(11-19(18)29-21)23-12-16-4-5-16/h10,13,16-17,23H,3-9,11-12H2,1-2H3
• InChIKey: YPXWMSJZNICBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(cyclopropylmethyl)amino]-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-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-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): -0.40815586
• LogD (pH = 7.4): 0.20743743
• Log P: 2.819579
• 摩尔折射率: 129.0811 cm^3
• 极化性: 43.761208 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.82
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7