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

• ChemBase编号: 847707
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c2c(ncn1)CCN(C(=O)C=C(C)C)CC2)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)C=C(C)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)10-18(25)23-8-5-16-17(6-9-23)21-13-22-19(16)24-7-3-4-15(11-20)12-24/h10,13,15H,3-9,12H2,1-2H3
• InChIKey: MRVJKKLJTYCVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-methylbut-2-enoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[7-(3-methylbut-2-enoyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
• 别名: 1-[7-(3-methylbut-2-enoyl)-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): 1.9512956
• LogD (pH = 7.4): 1.9521464
• Log P: 1.9521574
• 摩尔折射率: 99.5755 cm^3
• 极化性: 36.6446 Å^3
• 极化表面积: 73.12 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: 0
• Log P: 0.72
• LOG S: -2.56
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2