1-[2-(cyclopropylmethyl)-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

• ChemBase编号: 465411
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c2c(nc(n1)CC1CC1)CCN(CC2)C)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(CC2CC2)nc2c1CCN(CC2)C
• InChI: InChI=1S/C19H27N5/c1-23-9-6-16-17(7-10-23)21-18(11-14-4-5-14)22-19(16)24-8-2-3-15(12-20)13-24/h14-15H,2-11,13H2,1H3
• InChIKey: ZWEYXYRDNDRBLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2924723
• LogD (pH = 7.4): 2.0709221
• Log P: 2.7921586
• 摩尔折射率: 97.2998 cm^3
• 极化性: 36.239655 Å^3
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.1
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3