N3-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 839715
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1c(nc2c(c1NCCCNc1cnccc1)CCNCC2)C1CC1
• Canonical SMILES: C(CNc1cccnc1)CNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C19H26N6/c1-3-15(13-21-8-1)22-9-2-10-23-19-16-6-11-20-12-7-17(16)24-18(25-19)14-4-5-14/h1,3,8,13-14,20,22H,2,4-7,9-12H2,(H,23,24,25)
• InChIKey: YMRRKWLYOOKHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-{2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: N-(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N'-pyridin-3-ylpropane-1,3-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0872192
• LogD (pH = 7.4): -0.5808195
• Log P: 1.5493395
• 摩尔折射率: 102.9793 cm^3
• 极化性: 37.76045 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.4
• LOG S: -1.0
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 7