N4-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 497218
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: Nc1nc(NCC2(CCCC2)N2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H30N6O/c19-17-22-15-4-8-20-7-3-14(15)16(23-17)21-13-18(5-1-2-6-18)24-9-11-25-12-10-24/h20H,1-13H2,(H3,19,21,22,23)
• InChIKey: WQQYGCKPBPXVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.59863
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.5139356
• LogD (pH = 7.4): -1.4775093
• Log P: 0.9621678
• 摩尔折射率: 102.0072 cm^3
• 极化性: 38.00202 Å^3
• 极化表面积: 88.33 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: 3
• Log P: 0.96
• LOG S: -1.54
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4