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

• ChemBase编号: 691120
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)CCn2cccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H28N6/c1-15-22-18-4-10-20-9-3-17(18)19(23-15)24-12-5-16(6-13-24)7-14-25-11-2-8-21-25/h2,8,11,16,20H,3-7,9-10,12-14H2,1H3
• InChIKey: IIKXELROXJGLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-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): -1.1258501
• LogD (pH = 7.4): 0.10977231
• Log P: 2.2356093
• 摩尔折射率: 112.744 cm^3
• 极化性: 37.929726 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.54
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4