2-cyclopentyl-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 649471
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC1COCC1
• Canonical SMILES: N1CCc2c(CC1)c(NCC1CCOC1)nc(n2)C1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-2-4-14(3-1)17-21-16-6-9-19-8-5-15(16)18(22-17)20-11-13-7-10-23-12-13/h13-14,19H,1-12H2,(H,20,21,22)
• InChIKey: OLRGNGRDMQPYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopentyl-N-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1570171
• LogD (pH = 7.4): 0.043123934
• Log P: 2.166782
• 摩尔折射率: 93.7837 cm^3
• 极化性: 35.253685 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 1.74
• LOG S: -1.99
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4