1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-amine

• ChemBase编号: 642670
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)N1CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)c1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C18H24N6/c19-14-4-2-10-24(12-14)18-15-5-8-20-9-6-16(15)22-17(23-18)13-3-1-7-21-11-13/h1,3,7,11,14,20H,2,4-6,8-10,12,19H2
• InChIKey: XYICFMURSPNBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-amine
• IUPAC传统名: 1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-amine
• 别名: 1-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.942447
• LogD (pH = 7.4): -2.9611323
• Log P: 1.5356724
• 摩尔折射率: 106.6144 cm^3
• 极化性: 37.073906 Å^3
• 极化表面积: 79.96 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: 2
• Log P: 0.01
• LOG S: -0.57
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2