N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 568513
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nc2c(c1NCCN1CCOCC1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCN1CCOCC1)c1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-2-6-21-17(3-1)19-23-16-5-8-20-7-4-15(16)18(24-19)22-9-10-25-11-13-26-14-12-25/h1-3,6,20H,4-5,7-14H2,(H,22,23,24)
• InChIKey: IGTRRLRMMVASSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-morpholin-4-ylethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.632528
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9310882
• LogD (pH = 7.4): -0.7889614
• Log P: 1.3484753
• 摩尔折射率: 113.9402 cm^3
• 极化性: 39.607285 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.08
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5