2-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 541357
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H27N5/c1-14-23-19-8-10-21-9-7-18(19)20(24-14)22-12-17-11-15-5-3-4-6-16(15)13-25(17)2/h3-6,17,21H,7-13H2,1-2H3,(H,22,23,24)
• InChIKey: BGIZADZTSCQLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• LogD (pH = 5.5): -3.5801141
• LogD (pH = 7.4): -0.5498935
• Log P: 2.4628198
• 摩尔折射率: 104.2003 cm^3
• 极化性: 38.97605 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.97543
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 2.08
• LOG S: -2.43
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2