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

• ChemBase编号: 773938
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H22N6/c20-13-15-2-1-3-16(12-15)24-8-10-25(11-9-24)19-17-4-6-21-7-5-18(17)22-14-23-19/h1-3,12,14,21H,4-11H2
• InChIKey: ZVTQGMCLONVGGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91756284
• LogD (pH = 7.4): 0.18548805
• Log P: 2.2632947
• 摩尔折射率: 100.4694 cm^3
• 极化性: 36.88261 Å^3
• 极化表面积: 68.08 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.44
• 极化表面积: 68.08 Å^2
• 可自由旋转的化学键: 2