2-[2-(ethoxymethyl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-amine

• ChemBase编号: 455982
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)CCN)N1CC=CCC1
• Canonical SMILES: NCCN1CCc2c(CC1)c(nc(n2)COCC)N1CCC=CC1
• InChI: InChI=1S/C18H29N5O/c1-2-24-14-17-20-16-7-12-22(13-8-19)11-6-15(16)18(21-17)23-9-4-3-5-10-23/h3-4H,2,5-14,19H2,1H3
• InChIKey: MCFNVPDGIMOVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethoxymethyl)-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-amine
• IUPAC传统名: 2-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanamine
• 别名: 2-[4-(3,6-dihydropyridin-1(2H)-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9939146
• LogD (pH = 7.4): -0.3179633
• Log P: 1.6613
• 摩尔折射率: 100.3747 cm^3
• 极化性: 37.341663 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.75
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6