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

• ChemBase编号: 530811
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)c1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C19H22N6/c20-13-14-6-11-25(12-7-14)19-15-4-9-21-10-5-16(15)23-18(24-19)17-3-1-2-8-22-17/h1-3,8,14,21H,4-7,9-12H2
• InChIKey: QKWSCURTFDNGRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.95111406
• LogD (pH = 7.4): 0.24259768
• Log P: 2.3282433
• 摩尔折射率: 108.4426 cm^3
• 极化性: 37.230442 Å^3
• 极化表面积: 77.73 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: 0.87
• LOG S: -1.64
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 2