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

• ChemBase编号: 603981
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(nc(n1)C)CCN(CC1COCC1)CC2)NCc1ccncc1
• Canonical SMILES: Cc1nc(NCc2ccncc2)c2c(n1)CCN(CC2)CC1CCOC1
• InChI: InChI=1S/C20H27N5O/c1-15-23-19-5-10-25(13-17-6-11-26-14-17)9-4-18(19)20(24-15)22-12-16-2-7-21-8-3-16/h2-3,7-8,17H,4-6,9-14H2,1H3,(H,22,23,24)
• InChIKey: HANLGHUIRNUMAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.662518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9766078
• LogD (pH = 7.4): -0.19649556
• Log P: 1.511136
• 摩尔折射率: 104.9329 cm^3
• 极化性: 39.15047 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -0.59
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5