2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 487163
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H21N7/c19-12-14-2-1-5-21-17(14)24-8-10-25(11-9-24)18-15-3-6-20-7-4-16(15)22-13-23-18/h1-2,5,13,20H,3-4,6-11H2
• InChIKey: XSVSCSRZHUYXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.541633
• LogD (pH = 7.4): -0.43773726
• Log P: 1.6400799
• 摩尔折射率: 98.626 cm^3
• 极化性: 35.991478 Å^3
• 极化表面积: 80.97 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: 0.24
• LOG S: -1.11
• 极化表面积: 80.97 Å^2
• 可自由旋转的化学键: 2