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

• ChemBase编号: 456252
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(nc2c(c1NCCn1cccc1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCn1cccc1)c1ccccn1
• InChI: InChI=1S/C19H22N6/c1-2-8-21-17(5-1)19-23-16-7-10-20-9-6-15(16)18(24-19)22-11-14-25-12-3-4-13-25/h1-5,8,12-13,20H,6-7,9-11,14H2,(H,22,23,24)
• InChIKey: VITVVKLLNBOZOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.380089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58607185
• LogD (pH = 7.4): 0.6036719
• Log P: 2.694415
• 摩尔折射率: 110.5911 cm^3
• 极化性: 37.981068 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.56
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5