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

• ChemBase编号: 461933
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H27N5/c1-13-4-2-3-9-22(13)14-10-21(11-14)17-15-5-7-18-8-6-16(15)19-12-20-17/h12-14,18H,2-11H2,1H3
• InChIKey: BSCZYPVCDVOVFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8535826
• LogD (pH = 7.4): -0.98591256
• Log P: 1.8427867
• 摩尔折射率: 90.4803 cm^3
• 极化性: 34.32485 Å^3
• 极化表面积: 44.29 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: 1.06
• LOG S: -1.3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2