3-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine

• ChemBase编号: 442485
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1CC2N(CC1)CCC2
• Canonical SMILES: c1ccc(cn1)c1nc(N2CCN3C(C2)CCC3)c2c(n1)CNCC2
• InChI: InChI=1S/C19H24N6/c1-3-14(11-20-6-1)18-22-17-12-21-7-5-16(17)19(23-18)25-10-9-24-8-2-4-15(24)13-25/h1,3,6,11,15,21H,2,4-5,7-10,12-13H2
• InChIKey: XSTPWYPFBJDEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine
• IUPAC传统名: 3-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.78704
• LogD (pH = 7.4): -0.37271473
• Log P: 1.9712231
• 摩尔折射率: 110.0153 cm^3
• 极化性: 38.26224 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.18
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2