N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 603867
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: c12c(ncnc1CCNCC2)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H32N6/c1-24-10-12-25(13-11-24)19(6-2-3-7-19)14-21-18-16-4-8-20-9-5-17(16)22-15-23-18/h15,20H,2-14H2,1H3,(H,21,22,23)
• InChIKey: SPVITUUQWRFAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.45971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9257736
• LogD (pH = 7.4): -2.0888443
• Log P: 1.1779277
• 摩尔折射率: 104.3364 cm^3
• 极化性: 39.537445 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.19
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4