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

• ChemBase编号: 698990
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N(CC1OCCC1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1cccnc1)CC1CCCO1
• InChI: InChI=1S/C19H25N5O/c1-24(13-15-5-3-11-25-15)19-16-6-9-20-10-7-17(16)22-18(23-19)14-4-2-8-21-12-14/h2,4,8,12,15,20H,3,5-7,9-11,13H2,1H3
• InChIKey: JBHVNMVMSNSSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-(oxolan-2-ylmethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-2-pyridin-3-yl-N-(tetrahydrofuran-2-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0796092
• LogD (pH = 7.4): 0.113223344
• Log P: 2.2155957
• 摩尔折射率: 109.7081 cm^3
• 极化性: 38.073883 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 1.66
• LOG S: -2.09
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4