1-cyclopentyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane

• ChemBase编号: 632700
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: N1CCc2c(CC1)c(ncn2)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H29N5/c1-2-5-15(4-1)22-10-3-11-23(13-12-22)18-16-6-8-19-9-7-17(16)20-14-21-18/h14-15,19H,1-13H2
• InChIKey: QYJGPVGPLCWBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• 别名: 4-(4-cyclopentyl-1,4-diazepan-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): -4.5634117
• LogD (pH = 7.4): -2.0234184
• Log P: 1.93074
• 摩尔折射率: 95.5279 cm^3
• 极化性: 36.167896 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: 1.45
• LOG S: -1.73
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2